bis((2E)-3,7-dimethylocta-2,6-dienal);2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-(4-methylphenyl)ethanone;2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-phenylethanone;bis(1-(4-methylphenyl)ethanone)

C75H102O8 — CID 162266258

IUPACbis((2E)-3,7-dimethylocta-2,6-dienal);2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-(4-methylphenyl)ethanone;2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-phenylethanone;bis(1-(4-methylphenyl)ethanone)
SMILESCC(=O)c1ccc(C)cc1.CC(=O)c1ccc(C)cc1.CC(C)=CCC/C(C)=C/C=O.CC(C)=CCC/C(C)=C/C=O.CC(C)=CCC/C(C)=C/COCC(=O)c1ccc(C)cc1.CC(C)=CCC/C(C)=C/COCC(=O)c1ccccc1
InChIInChI=1S/C19H26O2.C18H24O2.2C10H16O.2C9H10O/c1-15(2)6-5-7-16(3)12-13-21-14-19(20)18-10-8-17(4)9-11-18;1-15(2)8-7-9-16(3)12-13-20-14-18(19)17-10-5-4-6-11-17;2*1-9(2)5-4-6-10(3)7-8-11;2*1-7-3-5-9(6-4-7)8(2)10/h6,8-12H,5,7,13-14H2,1-4H3;4-6,8,10-12H,7,9,13-14H2,1-3H3;2*5,7-8H,4,6H2,1-3H3;2*3-6H,1-2H3/b2*16-12+;2*10-7+;;
InChIKeyZZYFSULTAWIMTI-YDXIEXAUSA-N
MW1131.63 g/mol
LogP19.62
Rot. Bonds26

About bis((2E)-3,7-dimethylocta-2,6-dienal);2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-(4-methylphenyl)ethanone;2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-phenylethanone;bis(1-(4-methylphenyl)ethanone)

bis((2E)-3,7-dimethylocta-2,6-dienal);2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-(4-methylphenyl)ethanone;2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-phenylethanone;bis(1-(4-methylphenyl)ethanone) (PubChem CID 162266258) has the molecular formula C75H102O8 and a molecular weight of 1131.63 g/mol. Its IUPAC name is bis((2E)-3,7-dimethylocta-2,6-dienal);2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-(4-methylphenyl)ethanone;2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-phenylethanone;bis(1-(4-methylphenyl)ethanone).

Molecular Properties

Compound Namebis((2E)-3,7-dimethylocta-2,6-dienal);2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-(4-methylphenyl)ethanone;2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-phenylethanone;bis(1-(4-methylphenyl)ethanone)
PubChem CID162266258
Molecular FormulaC75H102O8
Molecular Weight1131.63 g/mol
Exact Mass1130.76
IUPAC Namebis((2E)-3,7-dimethylocta-2,6-dienal);2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-(4-methylphenyl)ethanone;2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-phenylethanone;bis(1-(4-methylphenyl)ethanone)
SMILESCC(=O)c1ccc(C)cc1.CC(=O)c1ccc(C)cc1.CC(C)=CCC/C(C)=C/C=O.CC(C)=CCC/C(C)=C/C=O.CC(C)=CCC/C(C)=C/COCC(=O)c1ccc(C)cc1.CC(C)=CCC/C(C)=C/COCC(=O)c1ccccc1
InChIInChI=1S/C19H26O2.C18H24O2.2C10H16O.2C9H10O/c1-15(2)6-5-7-16(3)12-13-21-14-19(20)18-10-8-17(4)9-11-18;1-15(2)8-7-9-16(3)12-13-20-14-18(19)17-10-5-4-6-11-17;2*1-9(2)5-4-6-10(3)7-8-11;2*1-7-3-5-9(6-4-7)8(2)10/h6,8-12H,5,7,13-14H2,1-4H3;4-6,8,10-12H,7,9,13-14H2,1-3H3;2*5,7-8H,4,6H2,1-3H3;2*3-6H,1-2H3/b2*16-12+;2*10-7+;;
InChIKeyZZYFSULTAWIMTI-YDXIEXAUSA-N
XLogP19.62
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.63
LogP ≤ 519.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis((2E)-3,7-dimethylocta-2,6-dienal);2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-(4-methylphenyl)ethanone;2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-phenylethanone;bis(1-(4-methylphenyl)ethanone) with MolForge

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Related Compounds

3-[(2E)-3,7-dimethylocta-2,6-dienoxy]prop-1-en-2-ylbenzene
CID 102207934
3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate
CID 140658272
2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetic acid
CID 12648855
3,7-dimethylocta-2,6-dienal;phenyl butanoate
CID 175826015
3,7-dimethylocta-2,6-dienal
CID 8843
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate
CID 18604951
4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018
3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid
CID 175832885
2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone
CID 121429527
CID 175955047
CID 175955047
(3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate
CID 71325361
1-[4-[(4E)-5,9-dimethyldeca-4,8-dien-2-yl]phenyl]ethanone
CID 155128526

Frequently Asked Questions

What is the IUPAC name of bis((2E)-3,7-dimethylocta-2,6-dienal);2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-(4-methylphenyl)ethanone;2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-phenylethanone;bis(1-(4-methylphenyl)ethanone)?
The IUPAC name of bis((2E)-3,7-dimethylocta-2,6-dienal);2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-(4-methylphenyl)ethanone;2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-phenylethanone;bis(1-(4-methylphenyl)ethanone) (CID 162266258) is bis((2E)-3,7-dimethylocta-2,6-dienal);2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-(4-methylphenyl)ethanone;2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-phenylethanone;bis(1-(4-methylphenyl)ethanone).
What is the SMILES notation for bis((2E)-3,7-dimethylocta-2,6-dienal);2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-(4-methylphenyl)ethanone;2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-phenylethanone;bis(1-(4-methylphenyl)ethanone)?
The canonical SMILES for bis((2E)-3,7-dimethylocta-2,6-dienal);2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-(4-methylphenyl)ethanone;2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-phenylethanone;bis(1-(4-methylphenyl)ethanone) is CC(=O)c1ccc(C)cc1.CC(=O)c1ccc(C)cc1.CC(C)=CCC/C(C)=C/C=O.CC(C)=CCC/C(C)=C/C=O.CC(C)=CCC/C(C)=C/COCC(=O)c1ccc(C)cc1.CC(C)=CCC/C(C)=C/COCC(=O)c1ccccc1.
What is the InChIKey of bis((2E)-3,7-dimethylocta-2,6-dienal);2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-(4-methylphenyl)ethanone;2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-phenylethanone;bis(1-(4-methylphenyl)ethanone)?
The InChIKey is ZZYFSULTAWIMTI-YDXIEXAUSA-N. The full InChI is InChI=1S/C19H26O2.C18H24O2.2C10H16O.2C9H10O/c1-15(2)6-5-7-16(3)12-13-21-14-19(20)18-10-8-17(4)9-11-18;1-15(2)8-7-9-16(3)12-13-20-14-18(19)17-10-5-4-6-11-17;2*1-9(2)5-4-6-10(3)7-8-11;2*1-7-3-5-9(6-4-7)8(2)10/h6,8-12H,5,7,13-14H2,1-4H3;4-6,8,10-12H,7,9,13-14H2,1-3H3;2*5,7-8H,4,6H2,1-3H3;2*3-6H,1-2H3/b2*16-12+;2*10-7+;;.
What are the key properties of bis((2E)-3,7-dimethylocta-2,6-dienal);2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-(4-methylphenyl)ethanone;2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-phenylethanone;bis(1-(4-methylphenyl)ethanone)?
bis((2E)-3,7-dimethylocta-2,6-dienal);2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-(4-methylphenyl)ethanone;2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-phenylethanone;bis(1-(4-methylphenyl)ethanone) has a molecular weight of 1131.63 g/mol, XLogP of 19.62, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2E)-3,7-dimethylocta-2,6-dienal);2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-(4-methylphenyl)ethanone;2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-phenylethanone;bis(1-(4-methylphenyl)ethanone) is sourced from PubChem (CID 162266258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).