(3-chloro-4-methylpent-3-enyl) acetate

C8H13ClO2 — CID 142889748

IUPAC(3-chloro-4-methylpent-3-enyl) acetate
SMILESCC(=O)OCCC(Cl)=C(C)C
InChIInChI=1S/C8H13ClO2/c1-6(2)8(9)4-5-11-7(3)10/h4-5H2,1-3H3
InChIKeySQYNTOWIGXHLCM-UHFFFAOYSA-N
MW176.64 g/mol
LogP2.47
Rot. Bonds3

About (3-chloro-4-methylpent-3-enyl) acetate

(3-chloro-4-methylpent-3-enyl) acetate (PubChem CID 142889748) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is (3-chloro-4-methylpent-3-enyl) acetate.

Molecular Properties

Compound Name(3-chloro-4-methylpent-3-enyl) acetate
PubChem CID142889748
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Name(3-chloro-4-methylpent-3-enyl) acetate
SMILESCC(=O)OCCC(Cl)=C(C)C
InChIInChI=1S/C8H13ClO2/c1-6(2)8(9)4-5-11-7(3)10/h4-5H2,1-3H3
InChIKeySQYNTOWIGXHLCM-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-amino-3-oxopropyl) acetate
CID 19981550
(3-acetyl-4-methylpent-3-enyl) acetate
CID 140995275
7-chlorooct-7-enyl acetate
CID 24722134
acetyl 4-acetyloxy-2-methylidenebutanoate
CID 122553711
2-acetyloxyethyl acetate;buta-1,3-diene
CID 87510767
3-acetamidobut-3-enyl acetate
CID 130179468
acetic acid;2-acetyloxyethyl acetate;azane
CID 18969564
11-acetyloxyundecyl acetate
CID 87784419
3-(trimethylsilylmethyl)but-3-enyl acetate
CID 12841797
bis(2-acetyloxyethyl acetate);amino acetate
CID 87902922
(4-hydroxy-3-oxopentyl) acetate
CID 57172165
(3-acetamido-3-oxopropyl) acetate
CID 20757985

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylpent-3-enyl) acetate?
The IUPAC name of (3-chloro-4-methylpent-3-enyl) acetate (CID 142889748) is (3-chloro-4-methylpent-3-enyl) acetate.
What is the SMILES notation for (3-chloro-4-methylpent-3-enyl) acetate?
The canonical SMILES for (3-chloro-4-methylpent-3-enyl) acetate is CC(=O)OCCC(Cl)=C(C)C.
What is the InChIKey of (3-chloro-4-methylpent-3-enyl) acetate?
The InChIKey is SQYNTOWIGXHLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-6(2)8(9)4-5-11-7(3)10/h4-5H2,1-3H3.
What are the key properties of (3-chloro-4-methylpent-3-enyl) acetate?
(3-chloro-4-methylpent-3-enyl) acetate has a molecular weight of 176.64 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylpent-3-enyl) acetate is sourced from PubChem (CID 142889748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).