3-hept-1-ynylcyclohexene

C13H20 — CID 134976437

IUPAC3-hept-1-ynylcyclohexene
SMILESCCCCCC#CC1C=CCCC1
InChIInChI=1S/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h8,11,13H,2-6,9,12H2,1H3
InChIKeyKBFBWJNOPCKOJE-UHFFFAOYSA-N
MW176.30 g/mol
LogP3.93
Rot. Bonds3

About 3-hept-1-ynylcyclohexene

3-hept-1-ynylcyclohexene (PubChem CID 134976437) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 3-hept-1-ynylcyclohexene.

Molecular Properties

Compound Name3-hept-1-ynylcyclohexene
PubChem CID134976437
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name3-hept-1-ynylcyclohexene
SMILESCCCCCC#CC1C=CCCC1
InChIInChI=1S/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h8,11,13H,2-6,9,12H2,1H3
InChIKeyKBFBWJNOPCKOJE-UHFFFAOYSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.93
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

Cyclohexene, 4-ethynyl
CID 524215
4-Ethylcyclohex-1-ene
CID 138037
3,6-Dimethylcyclohex-1-ene
CID 140550
3,5-Dimethylcyclohexene
CID 143321
4-Isopropylcyclohexene
CID 525578
(4E)-7-methyldec-4-ene
CID 5363240
Cyclohexene, 3-(1-hexenyl)-, (E)-
CID 5358331
o-Mentha-1,4-diene
CID 43243
7-Methyl-2-octene
CID 13346339
trans-3,6-Dimethylcyclohexene
CID 58737261
3-Prop-2-ynylcyclohexene
CID 41677
3,5-Dimethyl-1-cyclohexene, trans
CID 57350972

Frequently Asked Questions

What is the IUPAC name of 3-hept-1-ynylcyclohexene?
The IUPAC name of 3-hept-1-ynylcyclohexene (CID 134976437) is 3-hept-1-ynylcyclohexene.
What is the SMILES notation for 3-hept-1-ynylcyclohexene?
The canonical SMILES for 3-hept-1-ynylcyclohexene is CCCCCC#CC1C=CCCC1.
What is the InChIKey of 3-hept-1-ynylcyclohexene?
The InChIKey is KBFBWJNOPCKOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h8,11,13H,2-6,9,12H2,1H3.
What are the key properties of 3-hept-1-ynylcyclohexene?
3-hept-1-ynylcyclohexene has a molecular weight of 176.30 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hept-1-ynylcyclohexene is sourced from PubChem (CID 134976437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).