3-ethynylpent-4-enylcyclohexane

C13H20 — CID 54299910

IUPAC3-ethynylpent-4-enylcyclohexane
SMILESC#CC(C=C)CCC1CCCCC1
InChIInChI=1S/C13H20/c1-3-12(4-2)10-11-13-8-6-5-7-9-13/h1,4,12-13H,2,5-11H2
InChIKeyQRVZVWAZVMBGFU-UHFFFAOYSA-N
MW176.30 g/mol
LogP3.78
Rot. Bonds4

About 3-ethynylpent-4-enylcyclohexane

3-ethynylpent-4-enylcyclohexane (PubChem CID 54299910) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 3-ethynylpent-4-enylcyclohexane.

Molecular Properties

Compound Name3-ethynylpent-4-enylcyclohexane
PubChem CID54299910
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name3-ethynylpent-4-enylcyclohexane
SMILESC#CC(C=C)CCC1CCCCC1
InChIInChI=1S/C13H20/c1-3-12(4-2)10-11-13-8-6-5-7-9-13/h1,4,12-13H,2,5-11H2
InChIKeyQRVZVWAZVMBGFU-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 75027
CID 75027
CID 523968
CID 523968
CID 523967
CID 523967
CID 45079372
CID 45079372
CID 17993467
CID 17993467
CID 11708112
CID 11708112
CID 122231090
CID 122231090
CID 134852665
CID 134852665
CID 134963538
CID 134963538
CID 134965251
CID 134965251
CID 134994843
CID 134994843
CID 135073215
CID 135073215

Frequently Asked Questions

What is the IUPAC name of 3-ethynylpent-4-enylcyclohexane?
The IUPAC name of 3-ethynylpent-4-enylcyclohexane (CID 54299910) is 3-ethynylpent-4-enylcyclohexane.
What is the SMILES notation for 3-ethynylpent-4-enylcyclohexane?
The canonical SMILES for 3-ethynylpent-4-enylcyclohexane is C#CC(C=C)CCC1CCCCC1.
What is the InChIKey of 3-ethynylpent-4-enylcyclohexane?
The InChIKey is QRVZVWAZVMBGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-3-12(4-2)10-11-13-8-6-5-7-9-13/h1,4,12-13H,2,5-11H2.
What are the key properties of 3-ethynylpent-4-enylcyclohexane?
3-ethynylpent-4-enylcyclohexane has a molecular weight of 176.30 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynylpent-4-enylcyclohexane is sourced from PubChem (CID 54299910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).