(1R)-4-methylcyclohex-3-ene-1-carbonyl chloride

C8H11ClO — CID 58113947

IUPAC(1R)-4-methylcyclohex-3-ene-1-carbonyl chloride
SMILESCC1=CC[C@H](C(=O)Cl)CC1
InChIInChI=1S/C8H11ClO/c1-6-2-4-7(5-3-6)8(9)10/h2,7H,3-5H2,1H3/t7-/m0/s1
InChIKeyNZZITUYJLJVUTI-ZETCQYMHSA-N
MW158.63 g/mol
LogP2.50
Rot. Bonds1

About (1R)-4-methylcyclohex-3-ene-1-carbonyl chloride

(1R)-4-methylcyclohex-3-ene-1-carbonyl chloride (PubChem CID 58113947) has the molecular formula C8H11ClO and a molecular weight of 158.63 g/mol. Its IUPAC name is (1R)-4-methylcyclohex-3-ene-1-carbonyl chloride.

Molecular Properties

Compound Name(1R)-4-methylcyclohex-3-ene-1-carbonyl chloride
PubChem CID58113947
Molecular FormulaC8H11ClO
Molecular Weight158.63 g/mol
Exact Mass158.05
IUPAC Name(1R)-4-methylcyclohex-3-ene-1-carbonyl chloride
SMILESCC1=CC[C@H](C(=O)Cl)CC1
InChIInChI=1S/C8H11ClO/c1-6-2-4-7(5-3-6)8(9)10/h2,7H,3-5H2,1H3/t7-/m0/s1
InChIKeyNZZITUYJLJVUTI-ZETCQYMHSA-N
XLogP2.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.63
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-4-methylcyclohex-3-ene-1-carbonyl chloride?
The IUPAC name of (1R)-4-methylcyclohex-3-ene-1-carbonyl chloride (CID 58113947) is (1R)-4-methylcyclohex-3-ene-1-carbonyl chloride.
What is the SMILES notation for (1R)-4-methylcyclohex-3-ene-1-carbonyl chloride?
The canonical SMILES for (1R)-4-methylcyclohex-3-ene-1-carbonyl chloride is CC1=CC[C@H](C(=O)Cl)CC1.
What is the InChIKey of (1R)-4-methylcyclohex-3-ene-1-carbonyl chloride?
The InChIKey is NZZITUYJLJVUTI-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H11ClO/c1-6-2-4-7(5-3-6)8(9)10/h2,7H,3-5H2,1H3/t7-/m0/s1.
What are the key properties of (1R)-4-methylcyclohex-3-ene-1-carbonyl chloride?
(1R)-4-methylcyclohex-3-ene-1-carbonyl chloride has a molecular weight of 158.63 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-methylcyclohex-3-ene-1-carbonyl chloride is sourced from PubChem (CID 58113947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).