6-chloro-4-ethylidene-3-hydroxy-3-propylhept-5-en-2-one

C12H19ClO2 — CID 91084359

IUPAC6-chloro-4-ethylidene-3-hydroxy-3-propylhept-5-en-2-one
SMILESCC=C(C=C(C)Cl)C(O)(CCC)C(C)=O
InChIInChI=1S/C12H19ClO2/c1-5-7-12(15,10(4)14)11(6-2)8-9(3)13/h6,8,15H,5,7H2,1-4H3
InChIKeyAOEVRBZVGXPXMT-UHFFFAOYSA-N
MW230.73 g/mol
LogP3.20
Rot. Bonds5

About 6-chloro-4-ethylidene-3-hydroxy-3-propylhept-5-en-2-one

6-chloro-4-ethylidene-3-hydroxy-3-propylhept-5-en-2-one (PubChem CID 91084359) has the molecular formula C12H19ClO2 and a molecular weight of 230.73 g/mol. Its IUPAC name is 6-chloro-4-ethylidene-3-hydroxy-3-propylhept-5-en-2-one.

Molecular Properties

Compound Name6-chloro-4-ethylidene-3-hydroxy-3-propylhept-5-en-2-one
PubChem CID91084359
Molecular FormulaC12H19ClO2
Molecular Weight230.73 g/mol
Exact Mass230.11
IUPAC Name6-chloro-4-ethylidene-3-hydroxy-3-propylhept-5-en-2-one
SMILESCC=C(C=C(C)Cl)C(O)(CCC)C(C)=O
InChIInChI=1S/C12H19ClO2/c1-5-7-12(15,10(4)14)11(6-2)8-9(3)13/h6,8,15H,5,7H2,1-4H3
InChIKeyAOEVRBZVGXPXMT-UHFFFAOYSA-N
XLogP3.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.73
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-ethylidene-3-hydroxy-3-propylhept-5-en-2-one?
The IUPAC name of 6-chloro-4-ethylidene-3-hydroxy-3-propylhept-5-en-2-one (CID 91084359) is 6-chloro-4-ethylidene-3-hydroxy-3-propylhept-5-en-2-one.
What is the SMILES notation for 6-chloro-4-ethylidene-3-hydroxy-3-propylhept-5-en-2-one?
The canonical SMILES for 6-chloro-4-ethylidene-3-hydroxy-3-propylhept-5-en-2-one is CC=C(C=C(C)Cl)C(O)(CCC)C(C)=O.
What is the InChIKey of 6-chloro-4-ethylidene-3-hydroxy-3-propylhept-5-en-2-one?
The InChIKey is AOEVRBZVGXPXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClO2/c1-5-7-12(15,10(4)14)11(6-2)8-9(3)13/h6,8,15H,5,7H2,1-4H3.
What are the key properties of 6-chloro-4-ethylidene-3-hydroxy-3-propylhept-5-en-2-one?
6-chloro-4-ethylidene-3-hydroxy-3-propylhept-5-en-2-one has a molecular weight of 230.73 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-ethylidene-3-hydroxy-3-propylhept-5-en-2-one is sourced from PubChem (CID 91084359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).