(4S)-6-fluoro-5-methyl-4-(4-methylcyclohexen-1-yl)cyclohexa-1,5-dien-1-ol

C14H19FO — CID 163479826

IUPAC(4S)-6-fluoro-5-methyl-4-(4-methylcyclohexen-1-yl)cyclohexa-1,5-dien-1-ol
SMILESCC1=C(F)C(O)=CC[C@H]1C1=CCC(C)CC1
InChIInChI=1S/C14H19FO/c1-9-3-5-11(6-4-9)12-7-8-13(16)14(15)10(12)2/h5,8-9,12,16H,3-4,6-7H2,1-2H3/t9?,12-/m1/s1
InChIKeyCDOWRDWHOZDMJO-FFFFSGIJSA-N
MW222.30 g/mol
LogP4.44
Rot. Bonds1

About (4S)-6-fluoro-5-methyl-4-(4-methylcyclohexen-1-yl)cyclohexa-1,5-dien-1-ol

(4S)-6-fluoro-5-methyl-4-(4-methylcyclohexen-1-yl)cyclohexa-1,5-dien-1-ol (PubChem CID 163479826) has the molecular formula C14H19FO and a molecular weight of 222.30 g/mol. Its IUPAC name is (4S)-6-fluoro-5-methyl-4-(4-methylcyclohexen-1-yl)cyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name(4S)-6-fluoro-5-methyl-4-(4-methylcyclohexen-1-yl)cyclohexa-1,5-dien-1-ol
PubChem CID163479826
Molecular FormulaC14H19FO
Molecular Weight222.30 g/mol
Exact Mass222.14
IUPAC Name(4S)-6-fluoro-5-methyl-4-(4-methylcyclohexen-1-yl)cyclohexa-1,5-dien-1-ol
SMILESCC1=C(F)C(O)=CC[C@H]1C1=CCC(C)CC1
InChIInChI=1S/C14H19FO/c1-9-3-5-11(6-4-9)12-7-8-13(16)14(15)10(12)2/h5,8-9,12,16H,3-4,6-7H2,1-2H3/t9?,12-/m1/s1
InChIKeyCDOWRDWHOZDMJO-FFFFSGIJSA-N
XLogP4.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.30
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-fluoro-5-methyl-4-(4-methylcyclohexen-1-yl)cyclohexa-1,5-dien-1-ol?
The IUPAC name of (4S)-6-fluoro-5-methyl-4-(4-methylcyclohexen-1-yl)cyclohexa-1,5-dien-1-ol (CID 163479826) is (4S)-6-fluoro-5-methyl-4-(4-methylcyclohexen-1-yl)cyclohexa-1,5-dien-1-ol.
What is the SMILES notation for (4S)-6-fluoro-5-methyl-4-(4-methylcyclohexen-1-yl)cyclohexa-1,5-dien-1-ol?
The canonical SMILES for (4S)-6-fluoro-5-methyl-4-(4-methylcyclohexen-1-yl)cyclohexa-1,5-dien-1-ol is CC1=C(F)C(O)=CC[C@H]1C1=CCC(C)CC1.
What is the InChIKey of (4S)-6-fluoro-5-methyl-4-(4-methylcyclohexen-1-yl)cyclohexa-1,5-dien-1-ol?
The InChIKey is CDOWRDWHOZDMJO-FFFFSGIJSA-N. The full InChI is InChI=1S/C14H19FO/c1-9-3-5-11(6-4-9)12-7-8-13(16)14(15)10(12)2/h5,8-9,12,16H,3-4,6-7H2,1-2H3/t9?,12-/m1/s1.
What are the key properties of (4S)-6-fluoro-5-methyl-4-(4-methylcyclohexen-1-yl)cyclohexa-1,5-dien-1-ol?
(4S)-6-fluoro-5-methyl-4-(4-methylcyclohexen-1-yl)cyclohexa-1,5-dien-1-ol has a molecular weight of 222.30 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-fluoro-5-methyl-4-(4-methylcyclohexen-1-yl)cyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 163479826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).