1-[4-(3-chloropropoxy)-5-methoxycyclohex-3-en-1-yl]ethanone

C12H19ClO3 — CID 123393891

IUPAC1-[4-(3-chloropropoxy)-5-methoxycyclohex-3-en-1-yl]ethanone
SMILESCOC1CC(C(C)=O)CC=C1OCCCCl
InChIInChI=1S/C12H19ClO3/c1-9(14)10-4-5-11(12(8-10)15-2)16-7-3-6-13/h5,10,12H,3-4,6-8H2,1-2H3
InChIKeyHGULVZVJQVQLJI-UHFFFAOYSA-N
MW246.73 g/mol
LogP2.53
Rot. Bonds6

About 1-[4-(3-chloropropoxy)-5-methoxycyclohex-3-en-1-yl]ethanone

1-[4-(3-chloropropoxy)-5-methoxycyclohex-3-en-1-yl]ethanone (PubChem CID 123393891) has the molecular formula C12H19ClO3 and a molecular weight of 246.73 g/mol. Its IUPAC name is 1-[4-(3-chloropropoxy)-5-methoxycyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-chloropropoxy)-5-methoxycyclohex-3-en-1-yl]ethanone
PubChem CID123393891
Molecular FormulaC12H19ClO3
Molecular Weight246.73 g/mol
Exact Mass246.10
IUPAC Name1-[4-(3-chloropropoxy)-5-methoxycyclohex-3-en-1-yl]ethanone
SMILESCOC1CC(C(C)=O)CC=C1OCCCCl
InChIInChI=1S/C12H19ClO3/c1-9(14)10-4-5-11(12(8-10)15-2)16-7-3-6-13/h5,10,12H,3-4,6-8H2,1-2H3
InChIKeyHGULVZVJQVQLJI-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.73
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloropropoxy)-5-methoxycyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[4-(3-chloropropoxy)-5-methoxycyclohex-3-en-1-yl]ethanone (CID 123393891) is 1-[4-(3-chloropropoxy)-5-methoxycyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-chloropropoxy)-5-methoxycyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-chloropropoxy)-5-methoxycyclohex-3-en-1-yl]ethanone is COC1CC(C(C)=O)CC=C1OCCCCl.
What is the InChIKey of 1-[4-(3-chloropropoxy)-5-methoxycyclohex-3-en-1-yl]ethanone?
The InChIKey is HGULVZVJQVQLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClO3/c1-9(14)10-4-5-11(12(8-10)15-2)16-7-3-6-13/h5,10,12H,3-4,6-8H2,1-2H3.
What are the key properties of 1-[4-(3-chloropropoxy)-5-methoxycyclohex-3-en-1-yl]ethanone?
1-[4-(3-chloropropoxy)-5-methoxycyclohex-3-en-1-yl]ethanone has a molecular weight of 246.73 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloropropoxy)-5-methoxycyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 123393891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).