1-[4-[(E)-2-[4-(1-methoxy-7-methyloct-7-en-3-yl)cyclohexyl]ethenyl]cyclohexyl]-4-(4-pentylphenyl)benzene;2-methylidenepropane-1,3-diol

C45H68O3 — CID 142282447

IUPAC1-[4-[(E)-2-[4-(1-methoxy-7-methyloct-7-en-3-yl)cyclohexyl]ethenyl]cyclohexyl]-4-(4-pentylphenyl)benzene;2-methylidenepropane-1,3-diol
SMILESC=C(C)CCCC(CCOC)C1CCC(/C=C/C2CCC(c3ccc(-c4ccc(CCCCC)cc4)cc3)CC2)CC1.C=C(CO)CO
InChIInChI=1S/C41H60O.C4H8O2/c1-5-6-7-10-33-14-20-38(21-15-33)40-26-28-41(29-27-40)39-24-18-35(19-25-39)13-12-34-16-22-37(23-17-34)36(30-31-42-4)11-8-9-32(2)3;1-4(2-5)3-6/h12-15,20-21,26-29,34-37,39H,2,5-11,16-19,22-25,30-31H2,1,3-4H3;5-6H,1-3H2/b13-12+;
InChIKeyXFBRSGZVWWGNDZ-UEIGIMKUSA-N
MW657.04 g/mol
LogP11.65
Rot. Bonds18

About 1-[4-[(E)-2-[4-(1-methoxy-7-methyloct-7-en-3-yl)cyclohexyl]ethenyl]cyclohexyl]-4-(4-pentylphenyl)benzene;2-methylidenepropane-1,3-diol

1-[4-[(E)-2-[4-(1-methoxy-7-methyloct-7-en-3-yl)cyclohexyl]ethenyl]cyclohexyl]-4-(4-pentylphenyl)benzene;2-methylidenepropane-1,3-diol (PubChem CID 142282447) has the molecular formula C45H68O3 and a molecular weight of 657.04 g/mol. Its IUPAC name is 1-[4-[(E)-2-[4-(1-methoxy-7-methyloct-7-en-3-yl)cyclohexyl]ethenyl]cyclohexyl]-4-(4-pentylphenyl)benzene;2-methylidenepropane-1,3-diol.

Molecular Properties

Compound Name1-[4-[(E)-2-[4-(1-methoxy-7-methyloct-7-en-3-yl)cyclohexyl]ethenyl]cyclohexyl]-4-(4-pentylphenyl)benzene;2-methylidenepropane-1,3-diol
PubChem CID142282447
Molecular FormulaC45H68O3
Molecular Weight657.04 g/mol
Exact Mass656.52
IUPAC Name1-[4-[(E)-2-[4-(1-methoxy-7-methyloct-7-en-3-yl)cyclohexyl]ethenyl]cyclohexyl]-4-(4-pentylphenyl)benzene;2-methylidenepropane-1,3-diol
SMILESC=C(C)CCCC(CCOC)C1CCC(/C=C/C2CCC(c3ccc(-c4ccc(CCCCC)cc4)cc3)CC2)CC1.C=C(CO)CO
InChIInChI=1S/C41H60O.C4H8O2/c1-5-6-7-10-33-14-20-38(21-15-33)40-26-28-41(29-27-40)39-24-18-35(19-25-39)13-12-34-16-22-37(23-17-34)36(30-31-42-4)11-8-9-32(2)3;1-4(2-5)3-6/h12-15,20-21,26-29,34-37,39H,2,5-11,16-19,22-25,30-31H2,1,3-4H3;5-6H,1-3H2/b13-12+;
InChIKeyXFBRSGZVWWGNDZ-UEIGIMKUSA-N
XLogP11.65
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.04
LogP ≤ 511.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[(E)-2-[4-(1-methoxy-7-methyloct-7-en-3-yl)cyclohexyl]ethenyl]cyclohexyl]-4-(4-pentylphenyl)benzene;2-methylidenepropane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[2-(hydroxymethyl)prop-2-enoxy]-3-[4-[6-(4-pentylphenyl)naphthalen-2-yl]cyclohexyl]pentyl] 2-methylprop-2-enoate
CID 145411912
2-[4-(4-pentylphenyl)cyclohexyl]propane-1,3-diol
CID 134244308
[4-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-methylidenepentanoate
CID 134244694
[4-(2-methylprop-2-enoyloxy)-3-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-(aminomethyl)prop-2-enoate
CID 134246376
[3-[4-[3-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525437
1-[4-(2-fluoroethenyl)cyclohexyl]-4-(4-hexylphenyl)benzene
CID 67859483
3-[4-[hydroxy-[4-(4-pentylphenyl)cyclohexyl]methyl]cyclohexyl]prop-2-enenitrile
CID 57211449
methyl 4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate
CID 54439992
2-(hydroxymethyl)prop-2-enal;1-[4-[4-[4-methoxy-3-(methoxymethyl)butyl]cyclohexyl]cyclohexyl]-4-pentylbenzene;2-methylprop-2-enal
CID 142282358
2-[[2-ethyl-4-[4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-methoxypropan-1-ol;2-methylprop-2-enal
CID 142282835
[3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529431
1-[4-[4-(3-methoxy-2-methylpropyl)cyclohexyl]cyclohexyl]-4-(4-pentylphenyl)benzene;N-methylmethanamine;2-methylprop-2-enal
CID 142283201

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-[4-(1-methoxy-7-methyloct-7-en-3-yl)cyclohexyl]ethenyl]cyclohexyl]-4-(4-pentylphenyl)benzene;2-methylidenepropane-1,3-diol?
The IUPAC name of 1-[4-[(E)-2-[4-(1-methoxy-7-methyloct-7-en-3-yl)cyclohexyl]ethenyl]cyclohexyl]-4-(4-pentylphenyl)benzene;2-methylidenepropane-1,3-diol (CID 142282447) is 1-[4-[(E)-2-[4-(1-methoxy-7-methyloct-7-en-3-yl)cyclohexyl]ethenyl]cyclohexyl]-4-(4-pentylphenyl)benzene;2-methylidenepropane-1,3-diol.
What is the SMILES notation for 1-[4-[(E)-2-[4-(1-methoxy-7-methyloct-7-en-3-yl)cyclohexyl]ethenyl]cyclohexyl]-4-(4-pentylphenyl)benzene;2-methylidenepropane-1,3-diol?
The canonical SMILES for 1-[4-[(E)-2-[4-(1-methoxy-7-methyloct-7-en-3-yl)cyclohexyl]ethenyl]cyclohexyl]-4-(4-pentylphenyl)benzene;2-methylidenepropane-1,3-diol is C=C(C)CCCC(CCOC)C1CCC(/C=C/C2CCC(c3ccc(-c4ccc(CCCCC)cc4)cc3)CC2)CC1.C=C(CO)CO.
What is the InChIKey of 1-[4-[(E)-2-[4-(1-methoxy-7-methyloct-7-en-3-yl)cyclohexyl]ethenyl]cyclohexyl]-4-(4-pentylphenyl)benzene;2-methylidenepropane-1,3-diol?
The InChIKey is XFBRSGZVWWGNDZ-UEIGIMKUSA-N. The full InChI is InChI=1S/C41H60O.C4H8O2/c1-5-6-7-10-33-14-20-38(21-15-33)40-26-28-41(29-27-40)39-24-18-35(19-25-39)13-12-34-16-22-37(23-17-34)36(30-31-42-4)11-8-9-32(2)3;1-4(2-5)3-6/h12-15,20-21,26-29,34-37,39H,2,5-11,16-19,22-25,30-31H2,1,3-4H3;5-6H,1-3H2/b13-12+;.
What are the key properties of 1-[4-[(E)-2-[4-(1-methoxy-7-methyloct-7-en-3-yl)cyclohexyl]ethenyl]cyclohexyl]-4-(4-pentylphenyl)benzene;2-methylidenepropane-1,3-diol?
1-[4-[(E)-2-[4-(1-methoxy-7-methyloct-7-en-3-yl)cyclohexyl]ethenyl]cyclohexyl]-4-(4-pentylphenyl)benzene;2-methylidenepropane-1,3-diol has a molecular weight of 657.04 g/mol, XLogP of 11.65, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-[4-(1-methoxy-7-methyloct-7-en-3-yl)cyclohexyl]ethenyl]cyclohexyl]-4-(4-pentylphenyl)benzene;2-methylidenepropane-1,3-diol is sourced from PubChem (CID 142282447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).