2-[(E)-3-chlorobut-2-en-2-yl]-3-methyl-2,5-dihydropyran-6-one

C10H13ClO2 — CID 139232541

IUPAC2-[(E)-3-chlorobut-2-en-2-yl]-3-methyl-2,5-dihydropyran-6-one
SMILESCC1=CCC(=O)OC1/C(C)=C(\C)Cl
InChIInChI=1S/C10H13ClO2/c1-6-4-5-9(12)13-10(6)7(2)8(3)11/h4,10H,5H2,1-3H3/b8-7+
InChIKeyDRNMYGICQVTIFN-BQYQJAHWSA-N
MW200.66 g/mol
LogP2.78
Rot. Bonds1

About 2-[(E)-3-chlorobut-2-en-2-yl]-3-methyl-2,5-dihydropyran-6-one

2-[(E)-3-chlorobut-2-en-2-yl]-3-methyl-2,5-dihydropyran-6-one (PubChem CID 139232541) has the molecular formula C10H13ClO2 and a molecular weight of 200.66 g/mol. Its IUPAC name is 2-[(E)-3-chlorobut-2-en-2-yl]-3-methyl-2,5-dihydropyran-6-one.

Molecular Properties

Compound Name2-[(E)-3-chlorobut-2-en-2-yl]-3-methyl-2,5-dihydropyran-6-one
PubChem CID139232541
Molecular FormulaC10H13ClO2
Molecular Weight200.66 g/mol
Exact Mass200.06
IUPAC Name2-[(E)-3-chlorobut-2-en-2-yl]-3-methyl-2,5-dihydropyran-6-one
SMILESCC1=CCC(=O)OC1/C(C)=C(\C)Cl
InChIInChI=1S/C10H13ClO2/c1-6-4-5-9(12)13-10(6)7(2)8(3)11/h4,10H,5H2,1-3H3/b8-7+
InChIKeyDRNMYGICQVTIFN-BQYQJAHWSA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.66
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,8-Dimethyl-3,7-nonadien-2-ol acetate
CID 5365819
4,8-Dimethylnona-3,7-dien-2-yl acetate
CID 549546
[(1E,3R,5Z)-1,6-dichloro-2-methylhepta-1,5-dien-3-yl] acetate
CID 162855879
2,6-Dimethylhepta-1,5-dien-3-yl acetate
CID 12774567
3-Ethyl-2-methyl-2,5-dihydropyran-6-one
CID 101009598
Ethyl geranyl acetate
CID 5363297
4,8-Dimethyl-3,7-nonadien-2-YL acetate, (3Z)-
CID 124155587
2-Propyl-2,5-dihydropyran-6-one
CID 12063897
3-Ethyl-2-propyl-2,5-dihydropyran-6-one
CID 12063898
Geraniol 3,4,4-trichloro-3-butenoate
CID 92033336
3-(4-chloro-3,6-dihydro-2H-pyran-6-yl)propyl acetate
CID 134964318
2-[(Z)-3-chlorobut-2-en-2-yl]-3-methyl-2,5-dihydropyran-6-one
CID 139232540

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-chlorobut-2-en-2-yl]-3-methyl-2,5-dihydropyran-6-one?
The IUPAC name of 2-[(E)-3-chlorobut-2-en-2-yl]-3-methyl-2,5-dihydropyran-6-one (CID 139232541) is 2-[(E)-3-chlorobut-2-en-2-yl]-3-methyl-2,5-dihydropyran-6-one.
What is the SMILES notation for 2-[(E)-3-chlorobut-2-en-2-yl]-3-methyl-2,5-dihydropyran-6-one?
The canonical SMILES for 2-[(E)-3-chlorobut-2-en-2-yl]-3-methyl-2,5-dihydropyran-6-one is CC1=CCC(=O)OC1/C(C)=C(\C)Cl.
What is the InChIKey of 2-[(E)-3-chlorobut-2-en-2-yl]-3-methyl-2,5-dihydropyran-6-one?
The InChIKey is DRNMYGICQVTIFN-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H13ClO2/c1-6-4-5-9(12)13-10(6)7(2)8(3)11/h4,10H,5H2,1-3H3/b8-7+.
What are the key properties of 2-[(E)-3-chlorobut-2-en-2-yl]-3-methyl-2,5-dihydropyran-6-one?
2-[(E)-3-chlorobut-2-en-2-yl]-3-methyl-2,5-dihydropyran-6-one has a molecular weight of 200.66 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-chlorobut-2-en-2-yl]-3-methyl-2,5-dihydropyran-6-one is sourced from PubChem (CID 139232541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).