1-[(3E)-3-ethylidenecyclohexen-1-yl]-4-methoxybenzene;formaldehyde;6-methoxyhexyl (3E)-3-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]propanoate

C39H52O6 — CID 171833745

IUPAC1-[(3E)-3-ethylidenecyclohexen-1-yl]-4-methoxybenzene;formaldehyde;6-methoxyhexyl (3E)-3-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]propanoate
SMILESC/C=C1/C=C(c2ccc(OC)cc2)CCC1.C=O.COCCCCCCOC(=O)C/C=C1/C=C(c2ccc(OC)cc2)CCC1
InChIInChI=1S/C23H32O4.C15H18O.CH2O/c1-25-16-5-3-4-6-17-27-23(24)15-10-19-8-7-9-21(18-19)20-11-13-22(26-2)14-12-20;1-3-12-5-4-6-14(11-12)13-7-9-15(16-2)10-8-13;1-2/h10-14,18H,3-9,15-17H2,1-2H3;3,7-11H,4-6H2,1-2H3;1H2/b19-10+;12-3+;
InChIKeyXIKUAARVYLGPPV-LEIYCBLPSA-N
MW616.84 g/mol
LogP9.35
Rot. Bonds13

About 1-[(3E)-3-ethylidenecyclohexen-1-yl]-4-methoxybenzene;formaldehyde;6-methoxyhexyl (3E)-3-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]propanoate

1-[(3E)-3-ethylidenecyclohexen-1-yl]-4-methoxybenzene;formaldehyde;6-methoxyhexyl (3E)-3-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]propanoate (PubChem CID 171833745) has the molecular formula C39H52O6 and a molecular weight of 616.84 g/mol. Its IUPAC name is 1-[(3E)-3-ethylidenecyclohexen-1-yl]-4-methoxybenzene;formaldehyde;6-methoxyhexyl (3E)-3-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]propanoate.

Molecular Properties

Compound Name1-[(3E)-3-ethylidenecyclohexen-1-yl]-4-methoxybenzene;formaldehyde;6-methoxyhexyl (3E)-3-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]propanoate
PubChem CID171833745
Molecular FormulaC39H52O6
Molecular Weight616.84 g/mol
Exact Mass616.38
IUPAC Name1-[(3E)-3-ethylidenecyclohexen-1-yl]-4-methoxybenzene;formaldehyde;6-methoxyhexyl (3E)-3-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]propanoate
SMILESC/C=C1/C=C(c2ccc(OC)cc2)CCC1.C=O.COCCCCCCOC(=O)C/C=C1/C=C(c2ccc(OC)cc2)CCC1
InChIInChI=1S/C23H32O4.C15H18O.CH2O/c1-25-16-5-3-4-6-17-27-23(24)15-10-19-8-7-9-21(18-19)20-11-13-22(26-2)14-12-20;1-3-12-5-4-6-14(11-12)13-7-9-15(16-2)10-8-13;1-2/h10-14,18H,3-9,15-17H2,1-2H3;3,7-11H,4-6H2,1-2H3;1H2/b19-10+;12-3+;
InChIKeyXIKUAARVYLGPPV-LEIYCBLPSA-N
XLogP9.35
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.84
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(3E)-3-ethylidenecyclohexen-1-yl]-4-methoxybenzene;formaldehyde;6-methoxyhexyl (3E)-3-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]propanoate with MolForge

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Related Compounds

2-butyloctyl (2E)-2-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]acetate
CID 171833731
2-butyloctyl 2-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]acetate
CID 174349937
ethyl 2-[3-(4-methoxyphenyl)cyclopent-2-en-1-ylidene]acetate
CID 73188801
decyl 2-[4-(4-methoxyphenyl)phenyl]acetate
CID 121329524
3-methoxypropyl 3-oxopropanoate
CID 144975882
16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate
CID 162851659
ethane;1-methoxy-4-(4-methoxybutoxy)benzene
CID 143283261
8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
(NZ)-N-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]hydroxylamine
CID 14972997
(4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate
CID 142377359
6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate
CID 22983350

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-3-ethylidenecyclohexen-1-yl]-4-methoxybenzene;formaldehyde;6-methoxyhexyl (3E)-3-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]propanoate?
The IUPAC name of 1-[(3E)-3-ethylidenecyclohexen-1-yl]-4-methoxybenzene;formaldehyde;6-methoxyhexyl (3E)-3-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]propanoate (CID 171833745) is 1-[(3E)-3-ethylidenecyclohexen-1-yl]-4-methoxybenzene;formaldehyde;6-methoxyhexyl (3E)-3-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]propanoate.
What is the SMILES notation for 1-[(3E)-3-ethylidenecyclohexen-1-yl]-4-methoxybenzene;formaldehyde;6-methoxyhexyl (3E)-3-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]propanoate?
The canonical SMILES for 1-[(3E)-3-ethylidenecyclohexen-1-yl]-4-methoxybenzene;formaldehyde;6-methoxyhexyl (3E)-3-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]propanoate is C/C=C1/C=C(c2ccc(OC)cc2)CCC1.C=O.COCCCCCCOC(=O)C/C=C1/C=C(c2ccc(OC)cc2)CCC1.
What is the InChIKey of 1-[(3E)-3-ethylidenecyclohexen-1-yl]-4-methoxybenzene;formaldehyde;6-methoxyhexyl (3E)-3-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]propanoate?
The InChIKey is XIKUAARVYLGPPV-LEIYCBLPSA-N. The full InChI is InChI=1S/C23H32O4.C15H18O.CH2O/c1-25-16-5-3-4-6-17-27-23(24)15-10-19-8-7-9-21(18-19)20-11-13-22(26-2)14-12-20;1-3-12-5-4-6-14(11-12)13-7-9-15(16-2)10-8-13;1-2/h10-14,18H,3-9,15-17H2,1-2H3;3,7-11H,4-6H2,1-2H3;1H2/b19-10+;12-3+;.
What are the key properties of 1-[(3E)-3-ethylidenecyclohexen-1-yl]-4-methoxybenzene;formaldehyde;6-methoxyhexyl (3E)-3-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]propanoate?
1-[(3E)-3-ethylidenecyclohexen-1-yl]-4-methoxybenzene;formaldehyde;6-methoxyhexyl (3E)-3-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]propanoate has a molecular weight of 616.84 g/mol, XLogP of 9.35, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-3-ethylidenecyclohexen-1-yl]-4-methoxybenzene;formaldehyde;6-methoxyhexyl (3E)-3-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]propanoate is sourced from PubChem (CID 171833745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).