1-prop-2-ynylcyclohexane-1-carbonyl chloride

C10H13ClO — CID 45081572

IUPAC1-prop-2-ynylcyclohexane-1-carbonyl chloride
SMILESC#CCC1(C(=O)Cl)CCCCC1
InChIInChI=1S/C10H13ClO/c1-2-6-10(9(11)12)7-4-3-5-8-10/h1H,3-8H2
InChIKeyYEKGYGDBJDRKBH-UHFFFAOYSA-N
MW184.67 g/mol
LogP2.73
Rot. Bonds2

About 1-prop-2-ynylcyclohexane-1-carbonyl chloride

1-prop-2-ynylcyclohexane-1-carbonyl chloride (PubChem CID 45081572) has the molecular formula C10H13ClO and a molecular weight of 184.67 g/mol. Its IUPAC name is 1-prop-2-ynylcyclohexane-1-carbonyl chloride.

Molecular Properties

Compound Name1-prop-2-ynylcyclohexane-1-carbonyl chloride
PubChem CID45081572
Molecular FormulaC10H13ClO
Molecular Weight184.67 g/mol
Exact Mass184.07
IUPAC Name1-prop-2-ynylcyclohexane-1-carbonyl chloride
SMILESC#CCC1(C(=O)Cl)CCCCC1
InChIInChI=1S/C10H13ClO/c1-2-6-10(9(11)12)7-4-3-5-8-10/h1H,3-8H2
InChIKeyYEKGYGDBJDRKBH-UHFFFAOYSA-N
XLogP2.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynylcyclohexane-1-carbonyl chloride?
The IUPAC name of 1-prop-2-ynylcyclohexane-1-carbonyl chloride (CID 45081572) is 1-prop-2-ynylcyclohexane-1-carbonyl chloride.
What is the SMILES notation for 1-prop-2-ynylcyclohexane-1-carbonyl chloride?
The canonical SMILES for 1-prop-2-ynylcyclohexane-1-carbonyl chloride is C#CCC1(C(=O)Cl)CCCCC1.
What is the InChIKey of 1-prop-2-ynylcyclohexane-1-carbonyl chloride?
The InChIKey is YEKGYGDBJDRKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO/c1-2-6-10(9(11)12)7-4-3-5-8-10/h1H,3-8H2.
What are the key properties of 1-prop-2-ynylcyclohexane-1-carbonyl chloride?
1-prop-2-ynylcyclohexane-1-carbonyl chloride has a molecular weight of 184.67 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynylcyclohexane-1-carbonyl chloride is sourced from PubChem (CID 45081572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).