hept-1-ynylcyclohexane

C13H22 — CID 10888498

IUPAChept-1-ynylcyclohexane
SMILESCCCCCC#CC1CCCCC1
InChIInChI=1S/C13H22/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h13H,2-6,8-9,11-12H2,1H3
InChIKeyRYDRFQLVUZPKOU-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.15
Rot. Bonds3

About hept-1-ynylcyclohexane

hept-1-ynylcyclohexane (PubChem CID 10888498) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is hept-1-ynylcyclohexane.

Molecular Properties

Compound Namehept-1-ynylcyclohexane
PubChem CID10888498
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Namehept-1-ynylcyclohexane
SMILESCCCCCC#CC1CCCCC1
InChIInChI=1S/C13H22/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h13H,2-6,8-9,11-12H2,1H3
InChIKeyRYDRFQLVUZPKOU-UHFFFAOYSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hept-1-ynylcyclohexane?
The IUPAC name of hept-1-ynylcyclohexane (CID 10888498) is hept-1-ynylcyclohexane.
What is the SMILES notation for hept-1-ynylcyclohexane?
The canonical SMILES for hept-1-ynylcyclohexane is CCCCCC#CC1CCCCC1.
What is the InChIKey of hept-1-ynylcyclohexane?
The InChIKey is RYDRFQLVUZPKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h13H,2-6,8-9,11-12H2,1H3.
What are the key properties of hept-1-ynylcyclohexane?
hept-1-ynylcyclohexane has a molecular weight of 178.32 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hept-1-ynylcyclohexane is sourced from PubChem (CID 10888498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).