(5Z)-5-(4-chlorobutylidene)-3-methylfuran-2-one

C9H11ClO2 — CID 11332906

IUPAC(5Z)-5-(4-chlorobutylidene)-3-methylfuran-2-one
SMILESCC1=C/C(=C/CCCCl)OC1=O
InChIInChI=1S/C9H11ClO2/c1-7-6-8(12-9(7)11)4-2-3-5-10/h4,6H,2-3,5H2,1H3/b8-4-
InChIKeyNQBSDVFNBWDLJH-YWEYNIOJSA-N
MW186.64 g/mol
LogP2.39
Rot. Bonds3

About (5Z)-5-(4-chlorobutylidene)-3-methylfuran-2-one

(5Z)-5-(4-chlorobutylidene)-3-methylfuran-2-one (PubChem CID 11332906) has the molecular formula C9H11ClO2 and a molecular weight of 186.64 g/mol. Its IUPAC name is (5Z)-5-(4-chlorobutylidene)-3-methylfuran-2-one.

Molecular Properties

Compound Name(5Z)-5-(4-chlorobutylidene)-3-methylfuran-2-one
PubChem CID11332906
Molecular FormulaC9H11ClO2
Molecular Weight186.64 g/mol
Exact Mass186.04
IUPAC Name(5Z)-5-(4-chlorobutylidene)-3-methylfuran-2-one
SMILESCC1=C/C(=C/CCCCl)OC1=O
InChIInChI=1S/C9H11ClO2/c1-7-6-8(12-9(7)11)4-2-3-5-10/h4,6H,2-3,5H2,1H3/b8-4-
InChIKeyNQBSDVFNBWDLJH-YWEYNIOJSA-N
XLogP2.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(2-Chloroethyl)-4-methylpyran-2-one
CID 54511895
4-(5-Chloropentanoyl)-6-methylpyran-2-one
CID 135041085
6-(3-Chloropropyl)-5-prop-2-enylpyran-2-one
CID 164687109
6-(3-Chloropropyl)pyran-2-one
CID 10986753
6-(Chloromethyl)-3,4-dimethylpyran-2-one
CID 13938708
(3E)-3-butylidene-5-methylfuran-2-one
CID 21977471
3-(Chloromethyl)-4,6-dimethylpyran-2-one
CID 53634960
3-Butylidene-5-methylfuran-2-one
CID 66762739
3-Chloro-5-(3-methyl-2-oxobut-3-enylidene)furan-2-one
CID 91473482
6-[(Z)-5-chloropent-1-enyl]-5-ethyl-3-methylpyran-2-one
CID 129041858
Tert-butyl 2-(chloromethyl)hex-2-enoate
CID 140030654
(5Z,6E)-4-(chloromethyl)-5-ethylidene-6-prop-2-enylidenepyran-2-one;ethane
CID 143997241

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(4-chlorobutylidene)-3-methylfuran-2-one?
The IUPAC name of (5Z)-5-(4-chlorobutylidene)-3-methylfuran-2-one (CID 11332906) is (5Z)-5-(4-chlorobutylidene)-3-methylfuran-2-one.
What is the SMILES notation for (5Z)-5-(4-chlorobutylidene)-3-methylfuran-2-one?
The canonical SMILES for (5Z)-5-(4-chlorobutylidene)-3-methylfuran-2-one is CC1=C/C(=C/CCCCl)OC1=O.
What is the InChIKey of (5Z)-5-(4-chlorobutylidene)-3-methylfuran-2-one?
The InChIKey is NQBSDVFNBWDLJH-YWEYNIOJSA-N. The full InChI is InChI=1S/C9H11ClO2/c1-7-6-8(12-9(7)11)4-2-3-5-10/h4,6H,2-3,5H2,1H3/b8-4-.
What are the key properties of (5Z)-5-(4-chlorobutylidene)-3-methylfuran-2-one?
(5Z)-5-(4-chlorobutylidene)-3-methylfuran-2-one has a molecular weight of 186.64 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(4-chlorobutylidene)-3-methylfuran-2-one is sourced from PubChem (CID 11332906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).