anisole;butane;ethane;1-methoxy-4-[2-(4-methoxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzene;1-methoxy-2-methylbenzene;3-methylhexane;2-methylpentane;1-[(2-methylphenyl)methoxy]-3-prop-2-enoxypropan-2-ol;1-phenylmethoxy-3-prop-2-enoxypropan-2-ol;propane

C117H200O12 — CID 90807525

IUPACanisole;butane;ethane;1-methoxy-4-[2-(4-methoxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzene;1-methoxy-2-methylbenzene;3-methylhexane;2-methylpentane;1-[(2-methylphenyl)methoxy]-3-prop-2-enoxypropan-2-ol;1-phenylmethoxy-3-prop-2-enoxypropan-2-ol;propane
SMILESC=CCOCC(O)COCc1ccccc1.C=CCOCC(O)COCc1ccccc1C.C=CCc1cc(C(C)(C)c2ccc(OC)c(CC=C)c2)ccc1OC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCCC.CCCC(C)C.CCCC(C)CC.COc1ccccc1.COc1ccccc1.COc1ccccc1.COc1ccccc1C
InChIInChI=1S/C23H28O2.C14H20O3.C13H18O3.C8H10O.3C7H8O.C7H16.C6H14.C4H10.3C3H8.6C2H6/c1-7-9-17-15-19(11-13-21(17)24-5)23(3,4)20-12-14-22(25-6)18(16-20)10-8-2;1-3-8-16-10-14(15)11-17-9-13-7-5-4-6-12(13)2;1-2-8-15-10-13(14)11-16-9-12-6-4-3-5-7-12;1-7-5-3-4-6-8(7)9-2;3*1-8-7-5-3-2-4-6-7;1-4-6-7(3)5-2;1-4-5-6(2)3;1-3-4-2;3*1-3-2;6*1-2/h7-8,11-16H,1-2,9-10H2,3-6H3;3-7,14-15H,1,8-11H2,2H3;2-7,13-14H,1,8-11H2;3-6H,1-2H3;3*2-6H,1H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;3-4H2,1-2H3;3*3H2,1-2H3;6*1-2H3
InChIKeyHQVYNDWHVLJGGY-UHFFFAOYSA-N
MW1798.87 g/mol
LogP33.91
Rot. Bonds34

About anisole;butane;ethane;1-methoxy-4-[2-(4-methoxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzene;1-methoxy-2-methylbenzene;3-methylhexane;2-methylpentane;1-[(2-methylphenyl)methoxy]-3-prop-2-enoxypropan-2-ol;1-phenylmethoxy-3-prop-2-enoxypropan-2-ol;propane

anisole;butane;ethane;1-methoxy-4-[2-(4-methoxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzene;1-methoxy-2-methylbenzene;3-methylhexane;2-methylpentane;1-[(2-methylphenyl)methoxy]-3-prop-2-enoxypropan-2-ol;1-phenylmethoxy-3-prop-2-enoxypropan-2-ol;propane (PubChem CID 90807525) has the molecular formula C117H200O12 and a molecular weight of 1798.87 g/mol. Its IUPAC name is anisole;butane;ethane;1-methoxy-4-[2-(4-methoxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzene;1-methoxy-2-methylbenzene;3-methylhexane;2-methylpentane;1-[(2-methylphenyl)methoxy]-3-prop-2-enoxypropan-2-ol;1-phenylmethoxy-3-prop-2-enoxypropan-2-ol;propane.

Molecular Properties

Compound Nameanisole;butane;ethane;1-methoxy-4-[2-(4-methoxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzene;1-methoxy-2-methylbenzene;3-methylhexane;2-methylpentane;1-[(2-methylphenyl)methoxy]-3-prop-2-enoxypropan-2-ol;1-phenylmethoxy-3-prop-2-enoxypropan-2-ol;propane
PubChem CID90807525
Molecular FormulaC117H200O12
Molecular Weight1798.87 g/mol
Exact Mass1797.50
IUPAC Nameanisole;butane;ethane;1-methoxy-4-[2-(4-methoxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzene;1-methoxy-2-methylbenzene;3-methylhexane;2-methylpentane;1-[(2-methylphenyl)methoxy]-3-prop-2-enoxypropan-2-ol;1-phenylmethoxy-3-prop-2-enoxypropan-2-ol;propane
SMILESC=CCOCC(O)COCc1ccccc1.C=CCOCC(O)COCc1ccccc1C.C=CCc1cc(C(C)(C)c2ccc(OC)c(CC=C)c2)ccc1OC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCCC.CCCC(C)C.CCCC(C)CC.COc1ccccc1.COc1ccccc1.COc1ccccc1.COc1ccccc1C
InChIInChI=1S/C23H28O2.C14H20O3.C13H18O3.C8H10O.3C7H8O.C7H16.C6H14.C4H10.3C3H8.6C2H6/c1-7-9-17-15-19(11-13-21(17)24-5)23(3,4)20-12-14-22(25-6)18(16-20)10-8-2;1-3-8-16-10-14(15)11-17-9-13-7-5-4-6-12(13)2;1-2-8-15-10-13(14)11-16-9-12-6-4-3-5-7-12;1-7-5-3-4-6-8(7)9-2;3*1-8-7-5-3-2-4-6-7;1-4-6-7(3)5-2;1-4-5-6(2)3;1-3-4-2;3*1-3-2;6*1-2/h7-8,11-16H,1-2,9-10H2,3-6H3;3-7,14-15H,1,8-11H2,2H3;2-7,13-14H,1,8-11H2;3-6H,1-2H3;3*2-6H,1H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;3-4H2,1-2H3;3*3H2,1-2H3;6*1-2H3
InChIKeyHQVYNDWHVLJGGY-UHFFFAOYSA-N
XLogP33.91
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001798.87
LogP ≤ 533.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze anisole;butane;ethane;1-methoxy-4-[2-(4-methoxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzene;1-methoxy-2-methylbenzene;3-methylhexane;2-methylpentane;1-[(2-methylphenyl)methoxy]-3-prop-2-enoxypropan-2-ol;1-phenylmethoxy-3-prop-2-enoxypropan-2-ol;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of anisole;butane;ethane;1-methoxy-4-[2-(4-methoxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzene;1-methoxy-2-methylbenzene;3-methylhexane;2-methylpentane;1-[(2-methylphenyl)methoxy]-3-prop-2-enoxypropan-2-ol;1-phenylmethoxy-3-prop-2-enoxypropan-2-ol;propane?
The IUPAC name of anisole;butane;ethane;1-methoxy-4-[2-(4-methoxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzene;1-methoxy-2-methylbenzene;3-methylhexane;2-methylpentane;1-[(2-methylphenyl)methoxy]-3-prop-2-enoxypropan-2-ol;1-phenylmethoxy-3-prop-2-enoxypropan-2-ol;propane (CID 90807525) is anisole;butane;ethane;1-methoxy-4-[2-(4-methoxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzene;1-methoxy-2-methylbenzene;3-methylhexane;2-methylpentane;1-[(2-methylphenyl)methoxy]-3-prop-2-enoxypropan-2-ol;1-phenylmethoxy-3-prop-2-enoxypropan-2-ol;propane.
What is the SMILES notation for anisole;butane;ethane;1-methoxy-4-[2-(4-methoxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzene;1-methoxy-2-methylbenzene;3-methylhexane;2-methylpentane;1-[(2-methylphenyl)methoxy]-3-prop-2-enoxypropan-2-ol;1-phenylmethoxy-3-prop-2-enoxypropan-2-ol;propane?
The canonical SMILES for anisole;butane;ethane;1-methoxy-4-[2-(4-methoxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzene;1-methoxy-2-methylbenzene;3-methylhexane;2-methylpentane;1-[(2-methylphenyl)methoxy]-3-prop-2-enoxypropan-2-ol;1-phenylmethoxy-3-prop-2-enoxypropan-2-ol;propane is C=CCOCC(O)COCc1ccccc1.C=CCOCC(O)COCc1ccccc1C.C=CCc1cc(C(C)(C)c2ccc(OC)c(CC=C)c2)ccc1OC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCCC.CCCC(C)C.CCCC(C)CC.COc1ccccc1.COc1ccccc1.COc1ccccc1.COc1ccccc1C.
What is the InChIKey of anisole;butane;ethane;1-methoxy-4-[2-(4-methoxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzene;1-methoxy-2-methylbenzene;3-methylhexane;2-methylpentane;1-[(2-methylphenyl)methoxy]-3-prop-2-enoxypropan-2-ol;1-phenylmethoxy-3-prop-2-enoxypropan-2-ol;propane?
The InChIKey is HQVYNDWHVLJGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O2.C14H20O3.C13H18O3.C8H10O.3C7H8O.C7H16.C6H14.C4H10.3C3H8.6C2H6/c1-7-9-17-15-19(11-13-21(17)24-5)23(3,4)20-12-14-22(25-6)18(16-20)10-8-2;1-3-8-16-10-14(15)11-17-9-13-7-5-4-6-12(13)2;1-2-8-15-10-13(14)11-16-9-12-6-4-3-5-7-12;1-7-5-3-4-6-8(7)9-2;3*1-8-7-5-3-2-4-6-7;1-4-6-7(3)5-2;1-4-5-6(2)3;1-3-4-2;3*1-3-2;6*1-2/h7-8,11-16H,1-2,9-10H2,3-6H3;3-7,14-15H,1,8-11H2,2H3;2-7,13-14H,1,8-11H2;3-6H,1-2H3;3*2-6H,1H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;3-4H2,1-2H3;3*3H2,1-2H3;6*1-2H3.
What are the key properties of anisole;butane;ethane;1-methoxy-4-[2-(4-methoxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzene;1-methoxy-2-methylbenzene;3-methylhexane;2-methylpentane;1-[(2-methylphenyl)methoxy]-3-prop-2-enoxypropan-2-ol;1-phenylmethoxy-3-prop-2-enoxypropan-2-ol;propane?
anisole;butane;ethane;1-methoxy-4-[2-(4-methoxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzene;1-methoxy-2-methylbenzene;3-methylhexane;2-methylpentane;1-[(2-methylphenyl)methoxy]-3-prop-2-enoxypropan-2-ol;1-phenylmethoxy-3-prop-2-enoxypropan-2-ol;propane has a molecular weight of 1798.87 g/mol, XLogP of 33.91, 34 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;butane;ethane;1-methoxy-4-[2-(4-methoxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzene;1-methoxy-2-methylbenzene;3-methylhexane;2-methylpentane;1-[(2-methylphenyl)methoxy]-3-prop-2-enoxypropan-2-ol;1-phenylmethoxy-3-prop-2-enoxypropan-2-ol;propane is sourced from PubChem (CID 90807525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).