(6S)-6-fluoro-1,4,5-trimethyl-2-(2-methylbutyl)cyclohexa-1,3-diene

C14H23F — CID 71070346

IUPAC(6S)-6-fluoro-1,4,5-trimethyl-2-(2-methylbutyl)cyclohexa-1,3-diene
SMILESCCC(C)CC1=C(C)[C@@H](F)C(C)C(C)=C1
InChIInChI=1S/C14H23F/c1-6-9(2)7-13-8-10(3)11(4)14(15)12(13)5/h8-9,11,14H,6-7H2,1-5H3/t9?,11?,14-/m0/s1
InChIKeyIYSYGKPXSCMQAB-IUVQJJGASA-N
MW210.34 g/mol
LogP4.67
Rot. Bonds3

About (6S)-6-fluoro-1,4,5-trimethyl-2-(2-methylbutyl)cyclohexa-1,3-diene

(6S)-6-fluoro-1,4,5-trimethyl-2-(2-methylbutyl)cyclohexa-1,3-diene (PubChem CID 71070346) has the molecular formula C14H23F and a molecular weight of 210.34 g/mol. Its IUPAC name is (6S)-6-fluoro-1,4,5-trimethyl-2-(2-methylbutyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name(6S)-6-fluoro-1,4,5-trimethyl-2-(2-methylbutyl)cyclohexa-1,3-diene
PubChem CID71070346
Molecular FormulaC14H23F
Molecular Weight210.34 g/mol
Exact Mass210.18
IUPAC Name(6S)-6-fluoro-1,4,5-trimethyl-2-(2-methylbutyl)cyclohexa-1,3-diene
SMILESCCC(C)CC1=C(C)[C@@H](F)C(C)C(C)=C1
InChIInChI=1S/C14H23F/c1-6-9(2)7-13-8-10(3)11(4)14(15)12(13)5/h8-9,11,14H,6-7H2,1-5H3/t9?,11?,14-/m0/s1
InChIKeyIYSYGKPXSCMQAB-IUVQJJGASA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-Methyl-4-Prop-1-En-2-Ylcyclohexene
CID 22311
(+)-Limonene
CID 440917
Limonene, (-)-
CID 439250
alpha-PHELLANDRENE
CID 7460
Alpha-Terpinene
CID 7462
alpha-PHELLANDRENE, (-)-
CID 442482
(+)-alpha-Phellandrene
CID 443160
alpha-Bisabolene
CID 86597
alpha-Bisabolene, (E)-
CID 5315468
Isoterpinolene
CID 102443
2,6-Dimethyl-2-octene
CID 19974
Alpha-Zingiberene
CID 11127403

Frequently Asked Questions

What is the IUPAC name of (6S)-6-fluoro-1,4,5-trimethyl-2-(2-methylbutyl)cyclohexa-1,3-diene?
The IUPAC name of (6S)-6-fluoro-1,4,5-trimethyl-2-(2-methylbutyl)cyclohexa-1,3-diene (CID 71070346) is (6S)-6-fluoro-1,4,5-trimethyl-2-(2-methylbutyl)cyclohexa-1,3-diene.
What is the SMILES notation for (6S)-6-fluoro-1,4,5-trimethyl-2-(2-methylbutyl)cyclohexa-1,3-diene?
The canonical SMILES for (6S)-6-fluoro-1,4,5-trimethyl-2-(2-methylbutyl)cyclohexa-1,3-diene is CCC(C)CC1=C(C)[C@@H](F)C(C)C(C)=C1.
What is the InChIKey of (6S)-6-fluoro-1,4,5-trimethyl-2-(2-methylbutyl)cyclohexa-1,3-diene?
The InChIKey is IYSYGKPXSCMQAB-IUVQJJGASA-N. The full InChI is InChI=1S/C14H23F/c1-6-9(2)7-13-8-10(3)11(4)14(15)12(13)5/h8-9,11,14H,6-7H2,1-5H3/t9?,11?,14-/m0/s1.
What are the key properties of (6S)-6-fluoro-1,4,5-trimethyl-2-(2-methylbutyl)cyclohexa-1,3-diene?
(6S)-6-fluoro-1,4,5-trimethyl-2-(2-methylbutyl)cyclohexa-1,3-diene has a molecular weight of 210.34 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-fluoro-1,4,5-trimethyl-2-(2-methylbutyl)cyclohexa-1,3-diene is sourced from PubChem (CID 71070346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).