(4R,6S)-6-hept-1-ynyl-1-methyl-4-prop-1-en-2-ylcyclohexene

C17H26 — CID 134977923

IUPAC(4R,6S)-6-hept-1-ynyl-1-methyl-4-prop-1-en-2-ylcyclohexene
SMILESC=C(C)[C@@H]1CC=C(C)[C@@H](C#CCCCCC)C1
InChIInChI=1S/C17H26/c1-5-6-7-8-9-10-17-13-16(14(2)3)12-11-15(17)4/h11,16-17H,2,5-8,12-13H2,1,3-4H3/t16-,17+/m1/s1
InChIKeyHNWLEPLOSYHZED-SJORKVTESA-N
MW230.39 g/mol
LogP5.12
Rot. Bonds4

About (4R,6S)-6-hept-1-ynyl-1-methyl-4-prop-1-en-2-ylcyclohexene

(4R,6S)-6-hept-1-ynyl-1-methyl-4-prop-1-en-2-ylcyclohexene (PubChem CID 134977923) has the molecular formula C17H26 and a molecular weight of 230.39 g/mol. Its IUPAC name is (4R,6S)-6-hept-1-ynyl-1-methyl-4-prop-1-en-2-ylcyclohexene.

Molecular Properties

Compound Name(4R,6S)-6-hept-1-ynyl-1-methyl-4-prop-1-en-2-ylcyclohexene
PubChem CID134977923
Molecular FormulaC17H26
Molecular Weight230.39 g/mol
Exact Mass230.20
IUPAC Name(4R,6S)-6-hept-1-ynyl-1-methyl-4-prop-1-en-2-ylcyclohexene
SMILESC=C(C)[C@@H]1CC=C(C)[C@@H](C#CCCCCC)C1
InChIInChI=1S/C17H26/c1-5-6-7-8-9-10-17-13-16(14(2)3)12-11-15(17)4/h11,16-17H,2,5-8,12-13H2,1,3-4H3/t16-,17+/m1/s1
InChIKeyHNWLEPLOSYHZED-SJORKVTESA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.39
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-4-Prop-1-En-2-Ylcyclohexene
CID 22311
(+)-Limonene
CID 440917
Limonene, (-)-
CID 439250
Beta-Bisabolene
CID 10104370
alpha-Bisabolene
CID 86597
1-Methyl-4-(6-Methylhepta-1,5-Dien-2-Yl)Cyclohexene
CID 403919
(-)-Cembrene A
CID 5281384
alpha-Bisabolene, (E)-
CID 5315468
(-)-beta-Curcumene
CID 14014430
(Z)-alpha-Bisabolene
CID 5352653
(E,R)-alpha-bisabolene
CID 13252682
Sylvestrene
CID 12304570

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-hept-1-ynyl-1-methyl-4-prop-1-en-2-ylcyclohexene?
The IUPAC name of (4R,6S)-6-hept-1-ynyl-1-methyl-4-prop-1-en-2-ylcyclohexene (CID 134977923) is (4R,6S)-6-hept-1-ynyl-1-methyl-4-prop-1-en-2-ylcyclohexene.
What is the SMILES notation for (4R,6S)-6-hept-1-ynyl-1-methyl-4-prop-1-en-2-ylcyclohexene?
The canonical SMILES for (4R,6S)-6-hept-1-ynyl-1-methyl-4-prop-1-en-2-ylcyclohexene is C=C(C)[C@@H]1CC=C(C)[C@@H](C#CCCCCC)C1.
What is the InChIKey of (4R,6S)-6-hept-1-ynyl-1-methyl-4-prop-1-en-2-ylcyclohexene?
The InChIKey is HNWLEPLOSYHZED-SJORKVTESA-N. The full InChI is InChI=1S/C17H26/c1-5-6-7-8-9-10-17-13-16(14(2)3)12-11-15(17)4/h11,16-17H,2,5-8,12-13H2,1,3-4H3/t16-,17+/m1/s1.
What are the key properties of (4R,6S)-6-hept-1-ynyl-1-methyl-4-prop-1-en-2-ylcyclohexene?
(4R,6S)-6-hept-1-ynyl-1-methyl-4-prop-1-en-2-ylcyclohexene has a molecular weight of 230.39 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-hept-1-ynyl-1-methyl-4-prop-1-en-2-ylcyclohexene is sourced from PubChem (CID 134977923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).