formaldehyde;4-[4-[(5E,7Z)-6-(2-hydroxycyclohexyl)oxy-2-methylnona-3,5,7-trien-2-yl]phenoxy]hexan-3-yl 2-methylprop-2-enoate;methane;2-methylprop-1-ene

C38H60O6 — CID 143704962

IUPACformaldehyde;4-[4-[(5E,7Z)-6-(2-hydroxycyclohexyl)oxy-2-methylnona-3,5,7-trien-2-yl]phenoxy]hexan-3-yl 2-methylprop-2-enoate;methane;2-methylprop-1-ene
SMILESC.C=C(C)C.C=C(C)C(=O)OC(CC)C(CC)Oc1ccc(C(C)(C)C=C/C=C(\C=C/C)OC2CCCCC2O)cc1.C=O
InChIInChI=1S/C32H46O5.C4H8.CH2O.CH4/c1-8-14-25(36-30-17-12-11-16-27(30)33)15-13-22-32(6,7)24-18-20-26(21-19-24)35-28(9-2)29(10-3)37-31(34)23(4)5;1-4(2)3;1-2;/h8,13-15,18-22,27-30,33H,4,9-12,16-17H2,1-3,5-7H3;1H2,2-3H3;1H2;1H4/b14-8-,22-13?,25-15+;;;
InChIKeyXVNWAMXPUJMFIO-AHOJWDDISA-N
MW612.89 g/mol
LogP9.39
Rot. Bonds13

About formaldehyde;4-[4-[(5E,7Z)-6-(2-hydroxycyclohexyl)oxy-2-methylnona-3,5,7-trien-2-yl]phenoxy]hexan-3-yl 2-methylprop-2-enoate;methane;2-methylprop-1-ene

formaldehyde;4-[4-[(5E,7Z)-6-(2-hydroxycyclohexyl)oxy-2-methylnona-3,5,7-trien-2-yl]phenoxy]hexan-3-yl 2-methylprop-2-enoate;methane;2-methylprop-1-ene (PubChem CID 143704962) has the molecular formula C38H60O6 and a molecular weight of 612.89 g/mol. Its IUPAC name is formaldehyde;4-[4-[(5E,7Z)-6-(2-hydroxycyclohexyl)oxy-2-methylnona-3,5,7-trien-2-yl]phenoxy]hexan-3-yl 2-methylprop-2-enoate;methane;2-methylprop-1-ene.

Molecular Properties

Compound Nameformaldehyde;4-[4-[(5E,7Z)-6-(2-hydroxycyclohexyl)oxy-2-methylnona-3,5,7-trien-2-yl]phenoxy]hexan-3-yl 2-methylprop-2-enoate;methane;2-methylprop-1-ene
PubChem CID143704962
Molecular FormulaC38H60O6
Molecular Weight612.89 g/mol
Exact Mass612.44
IUPAC Nameformaldehyde;4-[4-[(5E,7Z)-6-(2-hydroxycyclohexyl)oxy-2-methylnona-3,5,7-trien-2-yl]phenoxy]hexan-3-yl 2-methylprop-2-enoate;methane;2-methylprop-1-ene
SMILESC.C=C(C)C.C=C(C)C(=O)OC(CC)C(CC)Oc1ccc(C(C)(C)C=C/C=C(\C=C/C)OC2CCCCC2O)cc1.C=O
InChIInChI=1S/C32H46O5.C4H8.CH2O.CH4/c1-8-14-25(36-30-17-12-11-16-27(30)33)15-13-22-32(6,7)24-18-20-26(21-19-24)35-28(9-2)29(10-3)37-31(34)23(4)5;1-4(2)3;1-2;/h8,13-15,18-22,27-30,33H,4,9-12,16-17H2,1-3,5-7H3;1H2,2-3H3;1H2;1H4/b14-8-,22-13?,25-15+;;;
InChIKeyXVNWAMXPUJMFIO-AHOJWDDISA-N
XLogP9.39
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.89
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze formaldehyde;4-[4-[(5E,7Z)-6-(2-hydroxycyclohexyl)oxy-2-methylnona-3,5,7-trien-2-yl]phenoxy]hexan-3-yl 2-methylprop-2-enoate;methane;2-methylprop-1-ene with MolForge

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Related Compounds

Bisphenol A diglycidyl ether dimethacrylate
CID 15284
Triton X 100
CID 5590
2-(4-(1,1-Dimethylethyl)phenoxy)cyclohexanol
CID 16033
Clinofibrate
CID 2787
Poly(oxy-1,2-ethanediyl), alpha-((1,1,3,3-tetramethylbutyl)phenyl)-omega-hydroxy-, potassium salt (1:1)
CID 24775
Bisphenol A bis(2-hydroxypropyl) ether
CID 8306
Diacryl
CID 90508
Bisphenol A diglycidyl ether diacrylate
CID 92212
20-(4-(1,1,3,3-Tetramethylbutyl)phenoxy)-3,6,9,12,15,18-hexaoxaicosan-1-ol
CID 75622
2,2-Bis(4-(2,3-dihydroxypropoxy)phenyl)propane
CID 110678
bisphenol A dimethacrylate
CID 76739
Butanoic acid, 2-(2,4-bis(1,1-dimethylpropyl)phenoxy)-
CID 625983

Frequently Asked Questions

What is the IUPAC name of formaldehyde;4-[4-[(5E,7Z)-6-(2-hydroxycyclohexyl)oxy-2-methylnona-3,5,7-trien-2-yl]phenoxy]hexan-3-yl 2-methylprop-2-enoate;methane;2-methylprop-1-ene?
The IUPAC name of formaldehyde;4-[4-[(5E,7Z)-6-(2-hydroxycyclohexyl)oxy-2-methylnona-3,5,7-trien-2-yl]phenoxy]hexan-3-yl 2-methylprop-2-enoate;methane;2-methylprop-1-ene (CID 143704962) is formaldehyde;4-[4-[(5E,7Z)-6-(2-hydroxycyclohexyl)oxy-2-methylnona-3,5,7-trien-2-yl]phenoxy]hexan-3-yl 2-methylprop-2-enoate;methane;2-methylprop-1-ene.
What is the SMILES notation for formaldehyde;4-[4-[(5E,7Z)-6-(2-hydroxycyclohexyl)oxy-2-methylnona-3,5,7-trien-2-yl]phenoxy]hexan-3-yl 2-methylprop-2-enoate;methane;2-methylprop-1-ene?
The canonical SMILES for formaldehyde;4-[4-[(5E,7Z)-6-(2-hydroxycyclohexyl)oxy-2-methylnona-3,5,7-trien-2-yl]phenoxy]hexan-3-yl 2-methylprop-2-enoate;methane;2-methylprop-1-ene is C.C=C(C)C.C=C(C)C(=O)OC(CC)C(CC)Oc1ccc(C(C)(C)C=C/C=C(\C=C/C)OC2CCCCC2O)cc1.C=O.
What is the InChIKey of formaldehyde;4-[4-[(5E,7Z)-6-(2-hydroxycyclohexyl)oxy-2-methylnona-3,5,7-trien-2-yl]phenoxy]hexan-3-yl 2-methylprop-2-enoate;methane;2-methylprop-1-ene?
The InChIKey is XVNWAMXPUJMFIO-AHOJWDDISA-N. The full InChI is InChI=1S/C32H46O5.C4H8.CH2O.CH4/c1-8-14-25(36-30-17-12-11-16-27(30)33)15-13-22-32(6,7)24-18-20-26(21-19-24)35-28(9-2)29(10-3)37-31(34)23(4)5;1-4(2)3;1-2;/h8,13-15,18-22,27-30,33H,4,9-12,16-17H2,1-3,5-7H3;1H2,2-3H3;1H2;1H4/b14-8-,22-13?,25-15+;;;.
What are the key properties of formaldehyde;4-[4-[(5E,7Z)-6-(2-hydroxycyclohexyl)oxy-2-methylnona-3,5,7-trien-2-yl]phenoxy]hexan-3-yl 2-methylprop-2-enoate;methane;2-methylprop-1-ene?
formaldehyde;4-[4-[(5E,7Z)-6-(2-hydroxycyclohexyl)oxy-2-methylnona-3,5,7-trien-2-yl]phenoxy]hexan-3-yl 2-methylprop-2-enoate;methane;2-methylprop-1-ene has a molecular weight of 612.89 g/mol, XLogP of 9.39, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;4-[4-[(5E,7Z)-6-(2-hydroxycyclohexyl)oxy-2-methylnona-3,5,7-trien-2-yl]phenoxy]hexan-3-yl 2-methylprop-2-enoate;methane;2-methylprop-1-ene is sourced from PubChem (CID 143704962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).