2-chloro-4,4-dimethoxy-3-methyl-5-prop-2-enylcyclopent-2-en-1-one

C11H15ClO3 — CID 10911393

IUPAC2-chloro-4,4-dimethoxy-3-methyl-5-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1C(=O)C(Cl)=C(C)C1(OC)OC
InChIInChI=1S/C11H15ClO3/c1-5-6-8-10(13)9(12)7(2)11(8,14-3)15-4/h5,8H,1,6H2,2-4H3
InChIKeyXQIHLZPGKVELFG-UHFFFAOYSA-N
MW230.69 g/mol
LogP2.26
Rot. Bonds4

About 2-chloro-4,4-dimethoxy-3-methyl-5-prop-2-enylcyclopent-2-en-1-one

2-chloro-4,4-dimethoxy-3-methyl-5-prop-2-enylcyclopent-2-en-1-one (PubChem CID 10911393) has the molecular formula C11H15ClO3 and a molecular weight of 230.69 g/mol. Its IUPAC name is 2-chloro-4,4-dimethoxy-3-methyl-5-prop-2-enylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-chloro-4,4-dimethoxy-3-methyl-5-prop-2-enylcyclopent-2-en-1-one
PubChem CID10911393
Molecular FormulaC11H15ClO3
Molecular Weight230.69 g/mol
Exact Mass230.07
IUPAC Name2-chloro-4,4-dimethoxy-3-methyl-5-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1C(=O)C(Cl)=C(C)C1(OC)OC
InChIInChI=1S/C11H15ClO3/c1-5-6-8-10(13)9(12)7(2)11(8,14-3)15-4/h5,8H,1,6H2,2-4H3
InChIKeyXQIHLZPGKVELFG-UHFFFAOYSA-N
XLogP2.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,3,5-trichloro-4,4-dimethoxycyclopent-2-en-1-one
CID 6425382
2,3,5-trichloro-4,4-dimethoxy-5-prop-2-enylcyclopent-2-en-1-one
CID 10935019
1,2,3,4-tetrachloro-5-prop-2-enylcyclopenta-1,3-diene
CID 54351521
2-chloro-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 10058299
4-prop-2-enyl-1,3-dioxetan-2-one
CID 172773496
(3aR,6aS)-3a,6a-dimethyl-1-prop-2-enyl-3,4,5,6-tetrahydro-1H-pentalen-2-one
CID 134894502
methyl (1S,5R,7S)-2,6-dioxo-7-prop-2-enylspiro[bicyclo[3.2.1]octane-8,1'-cyclopropane]-1-carboxylate
CID 10587555
(5R,6S)-2-amino-3,6-dimethyl-6-phenyl-5-prop-2-enyl-5H-pyrimidin-4-one
CID 89115923
(1S,3R,4S)-1-methoxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
CID 11106200
[4-[bis(2-chloroethyl)amino]phenyl] 3-(1,4-dimethyl-2,5-dioxo-6-prop-2-enylcyclohex-3-en-1-yl)-3-methylbutanoate
CID 18320829
(1S,3S,4R,8R)-8-methoxy-1,8-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
CID 45097676
(5R)-2,5-dichloro-4,4-dimethoxy-3-(4-methylpiperazin-4-ium-1-yl)-5-prop-2-enylcyclopent-2-en-1-one
CID 7404058

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,4-dimethoxy-3-methyl-5-prop-2-enylcyclopent-2-en-1-one?
The IUPAC name of 2-chloro-4,4-dimethoxy-3-methyl-5-prop-2-enylcyclopent-2-en-1-one (CID 10911393) is 2-chloro-4,4-dimethoxy-3-methyl-5-prop-2-enylcyclopent-2-en-1-one.
What is the SMILES notation for 2-chloro-4,4-dimethoxy-3-methyl-5-prop-2-enylcyclopent-2-en-1-one?
The canonical SMILES for 2-chloro-4,4-dimethoxy-3-methyl-5-prop-2-enylcyclopent-2-en-1-one is C=CCC1C(=O)C(Cl)=C(C)C1(OC)OC.
What is the InChIKey of 2-chloro-4,4-dimethoxy-3-methyl-5-prop-2-enylcyclopent-2-en-1-one?
The InChIKey is XQIHLZPGKVELFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO3/c1-5-6-8-10(13)9(12)7(2)11(8,14-3)15-4/h5,8H,1,6H2,2-4H3.
What are the key properties of 2-chloro-4,4-dimethoxy-3-methyl-5-prop-2-enylcyclopent-2-en-1-one?
2-chloro-4,4-dimethoxy-3-methyl-5-prop-2-enylcyclopent-2-en-1-one has a molecular weight of 230.69 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,4-dimethoxy-3-methyl-5-prop-2-enylcyclopent-2-en-1-one is sourced from PubChem (CID 10911393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).