(3S)-3-[(2R,3R)-3,7-dimethyloct-6-en-2-yl]-3-methylcyclohexene

C17H30 — CID 10585803

IUPAC(3S)-3-[(2R,3R)-3,7-dimethyloct-6-en-2-yl]-3-methylcyclohexene
SMILESCC(C)=CCC[C@@H](C)[C@@H](C)[C@]1(C)C=CCCC1
InChIInChI=1S/C17H30/c1-14(2)10-9-11-15(3)16(4)17(5)12-7-6-8-13-17/h7,10,12,15-16H,6,8-9,11,13H2,1-5H3/t15-,16-,17-/m1/s1
InChIKeyJFQISXPORUEFOR-BRWVUGGUSA-N
MW234.43 g/mol
LogP5.75
Rot. Bonds5

About (3S)-3-[(2R,3R)-3,7-dimethyloct-6-en-2-yl]-3-methylcyclohexene

(3S)-3-[(2R,3R)-3,7-dimethyloct-6-en-2-yl]-3-methylcyclohexene (PubChem CID 10585803) has the molecular formula C17H30 and a molecular weight of 234.43 g/mol. Its IUPAC name is (3S)-3-[(2R,3R)-3,7-dimethyloct-6-en-2-yl]-3-methylcyclohexene.

Molecular Properties

Compound Name(3S)-3-[(2R,3R)-3,7-dimethyloct-6-en-2-yl]-3-methylcyclohexene
PubChem CID10585803
Molecular FormulaC17H30
Molecular Weight234.43 g/mol
Exact Mass234.23
IUPAC Name(3S)-3-[(2R,3R)-3,7-dimethyloct-6-en-2-yl]-3-methylcyclohexene
SMILESCC(C)=CCC[C@@H](C)[C@@H](C)[C@]1(C)C=CCCC1
InChIInChI=1S/C17H30/c1-14(2)10-9-11-15(3)16(4)17(5)12-7-6-8-13-17/h7,10,12,15-16H,6,8-9,11,13H2,1-5H3/t15-,16-,17-/m1/s1
InChIKeyJFQISXPORUEFOR-BRWVUGGUSA-N
XLogP5.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.43
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(+-)-alpha-Pinene
CID 6654
(-)-Caryophyllene
CID 5281515
alpha-Pinene, (+)-
CID 82227
(-)-alpha-Pinene
CID 440968
3-Carene
CID 26049
Beta-Phellandrene
CID 11142
Valencene
CID 9855795
(+)-3-Carene
CID 443156
(-)-Isocaryophyllene
CID 5281522
Alpha-Carotene
CID 6419725
delta-Cadinene
CID 441005
Elemene
CID 12309449

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2R,3R)-3,7-dimethyloct-6-en-2-yl]-3-methylcyclohexene?
The IUPAC name of (3S)-3-[(2R,3R)-3,7-dimethyloct-6-en-2-yl]-3-methylcyclohexene (CID 10585803) is (3S)-3-[(2R,3R)-3,7-dimethyloct-6-en-2-yl]-3-methylcyclohexene.
What is the SMILES notation for (3S)-3-[(2R,3R)-3,7-dimethyloct-6-en-2-yl]-3-methylcyclohexene?
The canonical SMILES for (3S)-3-[(2R,3R)-3,7-dimethyloct-6-en-2-yl]-3-methylcyclohexene is CC(C)=CCC[C@@H](C)[C@@H](C)[C@]1(C)C=CCCC1.
What is the InChIKey of (3S)-3-[(2R,3R)-3,7-dimethyloct-6-en-2-yl]-3-methylcyclohexene?
The InChIKey is JFQISXPORUEFOR-BRWVUGGUSA-N. The full InChI is InChI=1S/C17H30/c1-14(2)10-9-11-15(3)16(4)17(5)12-7-6-8-13-17/h7,10,12,15-16H,6,8-9,11,13H2,1-5H3/t15-,16-,17-/m1/s1.
What are the key properties of (3S)-3-[(2R,3R)-3,7-dimethyloct-6-en-2-yl]-3-methylcyclohexene?
(3S)-3-[(2R,3R)-3,7-dimethyloct-6-en-2-yl]-3-methylcyclohexene has a molecular weight of 234.43 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2R,3R)-3,7-dimethyloct-6-en-2-yl]-3-methylcyclohexene is sourced from PubChem (CID 10585803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).