(4-chloro-2-methylidenebutyl) acetate

C7H11ClO2 — CID 121433426

IUPAC(4-chloro-2-methylidenebutyl) acetate
SMILESC=C(CCCl)COC(C)=O
InChIInChI=1S/C7H11ClO2/c1-6(3-4-8)5-10-7(2)9/h1,3-5H2,2H3
InChIKeyYYFLIBDLHGIYMK-UHFFFAOYSA-N
MW162.62 g/mol
LogP1.73
Rot. Bonds4

About (4-chloro-2-methylidenebutyl) acetate

(4-chloro-2-methylidenebutyl) acetate (PubChem CID 121433426) has the molecular formula C7H11ClO2 and a molecular weight of 162.62 g/mol. Its IUPAC name is (4-chloro-2-methylidenebutyl) acetate.

Molecular Properties

Compound Name(4-chloro-2-methylidenebutyl) acetate
PubChem CID121433426
Molecular FormulaC7H11ClO2
Molecular Weight162.62 g/mol
Exact Mass162.04
IUPAC Name(4-chloro-2-methylidenebutyl) acetate
SMILESC=C(CCCl)COC(C)=O
InChIInChI=1S/C7H11ClO2/c1-6(3-4-8)5-10-7(2)9/h1,3-5H2,2H3
InChIKeyYYFLIBDLHGIYMK-UHFFFAOYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.62
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(chlorosulfonylmethyl)prop-2-enyl acetate
CID 44623403
[4-(acetyloxymethyl)-2-methylidene-3-oxopent-4-enyl] acetate
CID 54165995
(4-acetyloxy-2,3-dioxobutyl) acetate
CID 10679601
(2-methylidene-5-trimethylsilylpent-4-ynyl) acetate
CID 125486342
methanol;2-oxopropyl acetate
CID 174729097
chloromethyl acetate;indigane
CID 174459723
2-oxopropyl acetate;bis(vanadium)
CID 175077929
7-chlorooct-7-enyl acetate
CID 24722134
(3-iodo-2-oxopropyl) acetate
CID 54597592
2-(methoxymethoxy)prop-2-enyl acetate
CID 10511152
2-nitroprop-2-enyl acetate
CID 12651545
bis(2-acetyloxyacetic acid);palladium
CID 156697217

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylidenebutyl) acetate?
The IUPAC name of (4-chloro-2-methylidenebutyl) acetate (CID 121433426) is (4-chloro-2-methylidenebutyl) acetate.
What is the SMILES notation for (4-chloro-2-methylidenebutyl) acetate?
The canonical SMILES for (4-chloro-2-methylidenebutyl) acetate is C=C(CCCl)COC(C)=O.
What is the InChIKey of (4-chloro-2-methylidenebutyl) acetate?
The InChIKey is YYFLIBDLHGIYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO2/c1-6(3-4-8)5-10-7(2)9/h1,3-5H2,2H3.
What are the key properties of (4-chloro-2-methylidenebutyl) acetate?
(4-chloro-2-methylidenebutyl) acetate has a molecular weight of 162.62 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylidenebutyl) acetate is sourced from PubChem (CID 121433426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).