(3E,7E)-9-cyclohexa-1,3-dien-1-yl-3,7-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol

C18H18F2O — CID 145126370

IUPAC(3E,7E)-9-cyclohexa-1,3-dien-1-yl-3,7-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol
SMILESC=C(/C=C(\F)C(=C)O)C(=C)/C(F)=C\C(=C)C1=CC=CCC1
InChIInChI=1S/C18H18F2O/c1-12(10-18(20)15(4)21)14(3)17(19)11-13(2)16-8-6-5-7-9-16/h5-6,8,10-11,21H,1-4,7,9H2/b17-11+,18-10+
InChIKeyPYVKJNFCQHCIRE-BOJOMDSJSA-N
MW288.34 g/mol
LogP5.71
Rot. Bonds6

About (3E,7E)-9-cyclohexa-1,3-dien-1-yl-3,7-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol

(3E,7E)-9-cyclohexa-1,3-dien-1-yl-3,7-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol (PubChem CID 145126370) has the molecular formula C18H18F2O and a molecular weight of 288.34 g/mol. Its IUPAC name is (3E,7E)-9-cyclohexa-1,3-dien-1-yl-3,7-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol.

Molecular Properties

Compound Name(3E,7E)-9-cyclohexa-1,3-dien-1-yl-3,7-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol
PubChem CID145126370
Molecular FormulaC18H18F2O
Molecular Weight288.34 g/mol
Exact Mass288.13
IUPAC Name(3E,7E)-9-cyclohexa-1,3-dien-1-yl-3,7-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol
SMILESC=C(/C=C(\F)C(=C)O)C(=C)/C(F)=C\C(=C)C1=CC=CCC1
InChIInChI=1S/C18H18F2O/c1-12(10-18(20)15(4)21)14(3)17(19)11-13(2)16-8-6-5-7-9-16/h5-6,8,10-11,21H,1-4,7,9H2/b17-11+,18-10+
InChIKeyPYVKJNFCQHCIRE-BOJOMDSJSA-N
XLogP5.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.34
LogP ≤ 55.71
H-Bond Donors ≤ 51
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 (3E,7E)-9-cyclohexa-1,3-dien-1-yl-3,7-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol?
The IUPAC name of (3E,7E)-9-cyclohexa-1,3-dien-1-yl-3,7-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol (CID 145126370) is (3E,7E)-9-cyclohexa-1,3-dien-1-yl-3,7-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol.
What is the SMILES notation for (3E,7E)-9-cyclohexa-1,3-dien-1-yl-3,7-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol?
The canonical SMILES for (3E,7E)-9-cyclohexa-1,3-dien-1-yl-3,7-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol is C=C(/C=C(\F)C(=C)O)C(=C)/C(F)=C\C(=C)C1=CC=CCC1.
What is the InChIKey of (3E,7E)-9-cyclohexa-1,3-dien-1-yl-3,7-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol?
The InChIKey is PYVKJNFCQHCIRE-BOJOMDSJSA-N. The full InChI is InChI=1S/C18H18F2O/c1-12(10-18(20)15(4)21)14(3)17(19)11-13(2)16-8-6-5-7-9-16/h5-6,8,10-11,21H,1-4,7,9H2/b17-11+,18-10+.
What are the key properties of (3E,7E)-9-cyclohexa-1,3-dien-1-yl-3,7-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol?
(3E,7E)-9-cyclohexa-1,3-dien-1-yl-3,7-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol has a molecular weight of 288.34 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E)-9-cyclohexa-1,3-dien-1-yl-3,7-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol is sourced from PubChem (CID 145126370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).