1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]-4-propylcyclohexane

C18H28F2O — CID 145222926

IUPAC1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]-4-propylcyclohexane
SMILESC=C(CCC1CCC(CCC)CC1)/C(F)=C(/F)C(=C)OC
InChIInChI=1S/C18H28F2O/c1-5-6-15-9-11-16(12-10-15)8-7-13(2)17(19)18(20)14(3)21-4/h15-16H,2-3,5-12H2,1,4H3/b18-17-
InChIKeyCLTQPSKWVPKVRZ-ZCXUNETKSA-N
MW298.42 g/mol
LogP6.24
Rot. Bonds8

About 1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]-4-propylcyclohexane

1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]-4-propylcyclohexane (PubChem CID 145222926) has the molecular formula C18H28F2O and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]-4-propylcyclohexane.

Molecular Properties

Compound Name1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]-4-propylcyclohexane
PubChem CID145222926
Molecular FormulaC18H28F2O
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]-4-propylcyclohexane
SMILESC=C(CCC1CCC(CCC)CC1)/C(F)=C(/F)C(=C)OC
InChIInChI=1S/C18H28F2O/c1-5-6-15-9-11-16(12-10-15)8-7-13(2)17(19)18(20)14(3)21-4/h15-16H,2-3,5-12H2,1,4H3/b18-17-
InChIKeyCLTQPSKWVPKVRZ-ZCXUNETKSA-N
XLogP6.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.42
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]-4-propylcyclohexane?
The IUPAC name of 1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]-4-propylcyclohexane (CID 145222926) is 1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]-4-propylcyclohexane.
What is the SMILES notation for 1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]-4-propylcyclohexane?
The canonical SMILES for 1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]-4-propylcyclohexane is C=C(CCC1CCC(CCC)CC1)/C(F)=C(/F)C(=C)OC.
What is the InChIKey of 1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]-4-propylcyclohexane?
The InChIKey is CLTQPSKWVPKVRZ-ZCXUNETKSA-N. The full InChI is InChI=1S/C18H28F2O/c1-5-6-15-9-11-16(12-10-15)8-7-13(2)17(19)18(20)14(3)21-4/h15-16H,2-3,5-12H2,1,4H3/b18-17-.
What are the key properties of 1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]-4-propylcyclohexane?
1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]-4-propylcyclohexane has a molecular weight of 298.42 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]-4-propylcyclohexane is sourced from PubChem (CID 145222926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).