2-[(E)-3,3-difluoro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybut-1-enyl]-3-[(Z)-hept-2-enyl]cyclohexan-1-ol

C24H36F2O2 — CID 143381566

IUPAC2-[(E)-3,3-difluoro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybut-1-enyl]-3-[(Z)-hept-2-enyl]cyclohexan-1-ol
SMILESC=C/C=C(\C=C/C)OCC(F)(F)/C=C/C1C(O)CCCC1C/C=C\CCCC
InChIInChI=1S/C24H36F2O2/c1-4-7-8-9-10-14-20-15-11-16-23(27)22(20)17-18-24(25,26)19-28-21(12-5-2)13-6-3/h5-6,9-10,12-13,17-18,20,22-23,27H,2,4,7-8,11,14-16,19H2,1,3H3/b10-9-,13-6-,18-17+,21-12+
InChIKeyNXWVJNSMVXWVPX-MTVATLPWSA-N
MW394.55 g/mol
LogP6.75
Rot. Bonds12

About 2-[(E)-3,3-difluoro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybut-1-enyl]-3-[(Z)-hept-2-enyl]cyclohexan-1-ol

2-[(E)-3,3-difluoro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybut-1-enyl]-3-[(Z)-hept-2-enyl]cyclohexan-1-ol (PubChem CID 143381566) has the molecular formula C24H36F2O2 and a molecular weight of 394.55 g/mol. Its IUPAC name is 2-[(E)-3,3-difluoro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybut-1-enyl]-3-[(Z)-hept-2-enyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[(E)-3,3-difluoro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybut-1-enyl]-3-[(Z)-hept-2-enyl]cyclohexan-1-ol
PubChem CID143381566
Molecular FormulaC24H36F2O2
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name2-[(E)-3,3-difluoro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybut-1-enyl]-3-[(Z)-hept-2-enyl]cyclohexan-1-ol
SMILESC=C/C=C(\C=C/C)OCC(F)(F)/C=C/C1C(O)CCCC1C/C=C\CCCC
InChIInChI=1S/C24H36F2O2/c1-4-7-8-9-10-14-20-15-11-16-23(27)22(20)17-18-24(25,26)19-28-21(12-5-2)13-6-3/h5-6,9-10,12-13,17-18,20,22-23,27H,2,4,7-8,11,14-16,19H2,1,3H3/b10-9-,13-6-,18-17+,21-12+
InChIKeyNXWVJNSMVXWVPX-MTVATLPWSA-N
XLogP6.75
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.55
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3,3-difluoro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybut-1-enyl]-3-[(Z)-hept-2-enyl]cyclohexan-1-ol?
The IUPAC name of 2-[(E)-3,3-difluoro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybut-1-enyl]-3-[(Z)-hept-2-enyl]cyclohexan-1-ol (CID 143381566) is 2-[(E)-3,3-difluoro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybut-1-enyl]-3-[(Z)-hept-2-enyl]cyclohexan-1-ol.
What is the SMILES notation for 2-[(E)-3,3-difluoro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybut-1-enyl]-3-[(Z)-hept-2-enyl]cyclohexan-1-ol?
The canonical SMILES for 2-[(E)-3,3-difluoro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybut-1-enyl]-3-[(Z)-hept-2-enyl]cyclohexan-1-ol is C=C/C=C(\C=C/C)OCC(F)(F)/C=C/C1C(O)CCCC1C/C=C\CCCC.
What is the InChIKey of 2-[(E)-3,3-difluoro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybut-1-enyl]-3-[(Z)-hept-2-enyl]cyclohexan-1-ol?
The InChIKey is NXWVJNSMVXWVPX-MTVATLPWSA-N. The full InChI is InChI=1S/C24H36F2O2/c1-4-7-8-9-10-14-20-15-11-16-23(27)22(20)17-18-24(25,26)19-28-21(12-5-2)13-6-3/h5-6,9-10,12-13,17-18,20,22-23,27H,2,4,7-8,11,14-16,19H2,1,3H3/b10-9-,13-6-,18-17+,21-12+.
What are the key properties of 2-[(E)-3,3-difluoro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybut-1-enyl]-3-[(Z)-hept-2-enyl]cyclohexan-1-ol?
2-[(E)-3,3-difluoro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybut-1-enyl]-3-[(Z)-hept-2-enyl]cyclohexan-1-ol has a molecular weight of 394.55 g/mol, XLogP of 6.75, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3,3-difluoro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybut-1-enyl]-3-[(Z)-hept-2-enyl]cyclohexan-1-ol is sourced from PubChem (CID 143381566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).