ethane;1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-4-(4-propylcyclohexyl)cyclohexane;octane

C35H68O — CID 144736979

IUPACethane;1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-4-(4-propylcyclohexyl)cyclohexane;octane
SMILESC=C/C(=C\C=C(/C)OC)C1CCC(C2CCC(CCC)CC2)CC1.CC.CC.CCCCCCCC
InChIInChI=1S/C23H38O.C8H18.2C2H6/c1-5-7-19-9-12-22(13-10-19)23-16-14-21(15-17-23)20(6-2)11-8-18(3)24-4;1-3-5-7-8-6-4-2;2*1-2/h6,8,11,19,21-23H,2,5,7,9-10,12-17H2,1,3-4H3;3-8H2,1-2H3;2*1-2H3/b18-8+,20-11+;;;
InChIKeyJWEITOPTKTYVOB-GDAFUIGPSA-N
MW504.93 g/mol
LogP12.48
Rot. Bonds12

About ethane;1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-4-(4-propylcyclohexyl)cyclohexane;octane

ethane;1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-4-(4-propylcyclohexyl)cyclohexane;octane (PubChem CID 144736979) has the molecular formula C35H68O and a molecular weight of 504.93 g/mol. Its IUPAC name is ethane;1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-4-(4-propylcyclohexyl)cyclohexane;octane.

Molecular Properties

Compound Nameethane;1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-4-(4-propylcyclohexyl)cyclohexane;octane
PubChem CID144736979
Molecular FormulaC35H68O
Molecular Weight504.93 g/mol
Exact Mass504.53
IUPAC Nameethane;1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-4-(4-propylcyclohexyl)cyclohexane;octane
SMILESC=C/C(=C\C=C(/C)OC)C1CCC(C2CCC(CCC)CC2)CC1.CC.CC.CCCCCCCC
InChIInChI=1S/C23H38O.C8H18.2C2H6/c1-5-7-19-9-12-22(13-10-19)23-16-14-21(15-17-23)20(6-2)11-8-18(3)24-4;1-3-5-7-8-6-4-2;2*1-2/h6,8,11,19,21-23H,2,5,7,9-10,12-17H2,1,3-4H3;3-8H2,1-2H3;2*1-2H3/b18-8+,20-11+;;;
InChIKeyJWEITOPTKTYVOB-GDAFUIGPSA-N
XLogP12.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.93
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-4-(4-propylcyclohexyl)cyclohexane;octane with MolForge

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Related Compounds

1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461
ethane;1-(3-methylidenepent-4-enyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 145235002
1-hexyl-4-(1-methoxyethenyl)cyclohexane
CID 163498140
(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23334615
1-(4-propylcyclohexyl)decan-1-one
CID 65424252
2-fluoro-4-(4-propylcyclohexyl)-1-[(2E,4E)-5-(4-propylcyclohexyl)hepta-2,4,6-trien-2-yl]benzene
CID 143091542
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
ethane;2-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enal
CID 142208121
1,4-dipropylcyclohexane;pentane
CID 90867354
4-buta-1,3-dien-2-yloxybutyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 88949927

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-4-(4-propylcyclohexyl)cyclohexane;octane?
The IUPAC name of ethane;1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-4-(4-propylcyclohexyl)cyclohexane;octane (CID 144736979) is ethane;1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-4-(4-propylcyclohexyl)cyclohexane;octane.
What is the SMILES notation for ethane;1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-4-(4-propylcyclohexyl)cyclohexane;octane?
The canonical SMILES for ethane;1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-4-(4-propylcyclohexyl)cyclohexane;octane is C=C/C(=C\C=C(/C)OC)C1CCC(C2CCC(CCC)CC2)CC1.CC.CC.CCCCCCCC.
What is the InChIKey of ethane;1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-4-(4-propylcyclohexyl)cyclohexane;octane?
The InChIKey is JWEITOPTKTYVOB-GDAFUIGPSA-N. The full InChI is InChI=1S/C23H38O.C8H18.2C2H6/c1-5-7-19-9-12-22(13-10-19)23-16-14-21(15-17-23)20(6-2)11-8-18(3)24-4;1-3-5-7-8-6-4-2;2*1-2/h6,8,11,19,21-23H,2,5,7,9-10,12-17H2,1,3-4H3;3-8H2,1-2H3;2*1-2H3/b18-8+,20-11+;;;.
What are the key properties of ethane;1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-4-(4-propylcyclohexyl)cyclohexane;octane?
ethane;1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-4-(4-propylcyclohexyl)cyclohexane;octane has a molecular weight of 504.93 g/mol, XLogP of 12.48, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-4-(4-propylcyclohexyl)cyclohexane;octane is sourced from PubChem (CID 144736979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).