hexan-3-yl 5-chloro-5-oxopentanoate

C11H19ClO3 — CID 91714512

IUPAChexan-3-yl 5-chloro-5-oxopentanoate
SMILESCCCC(CC)OC(=O)CCCC(=O)Cl
InChIInChI=1S/C11H19ClO3/c1-3-6-9(4-2)15-11(14)8-5-7-10(12)13/h9H,3-8H2,1-2H3
InChIKeyARCXVZMTSNLPNV-UHFFFAOYSA-N
MW234.72 g/mol
LogP3.04
Rot. Bonds8

About hexan-3-yl 5-chloro-5-oxopentanoate

hexan-3-yl 5-chloro-5-oxopentanoate (PubChem CID 91714512) has the molecular formula C11H19ClO3 and a molecular weight of 234.72 g/mol. Its IUPAC name is hexan-3-yl 5-chloro-5-oxopentanoate.

Molecular Properties

Compound Namehexan-3-yl 5-chloro-5-oxopentanoate
PubChem CID91714512
Molecular FormulaC11H19ClO3
Molecular Weight234.72 g/mol
Exact Mass234.10
IUPAC Namehexan-3-yl 5-chloro-5-oxopentanoate
SMILESCCCC(CC)OC(=O)CCCC(=O)Cl
InChIInChI=1S/C11H19ClO3/c1-3-6-9(4-2)15-11(14)8-5-7-10(12)13/h9H,3-8H2,1-2H3
InChIKeyARCXVZMTSNLPNV-UHFFFAOYSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.72
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-hexan-3-yloxy-5-oxopentanoic acid
CID 87743256
hexan-3-yl 6-bromohexanoate
CID 175414714
hexan-3-yl 3-iodopropanoate
CID 121429212
5-O-hexan-3-yl 1-O-pentadecyl pentanedioate
CID 91707732
4-hexan-3-yloxy-4-oxobutanoic acid
CID 87375600
diheptan-3-yl nonanedioate
CID 91752130
hexan-3-yl 4-oxopentanoate
CID 175450445
undecan-3-yl nonanoate
CID 140749833
octan-3-yl octanoate
CID 22035452
octan-3-yl tetracosanoate
CID 87222171
tetradecan-3-yl heptanoate
CID 146681550
dodecan-3-yl pentadecanoate
CID 54131907

Frequently Asked Questions

What is the IUPAC name of hexan-3-yl 5-chloro-5-oxopentanoate?
The IUPAC name of hexan-3-yl 5-chloro-5-oxopentanoate (CID 91714512) is hexan-3-yl 5-chloro-5-oxopentanoate.
What is the SMILES notation for hexan-3-yl 5-chloro-5-oxopentanoate?
The canonical SMILES for hexan-3-yl 5-chloro-5-oxopentanoate is CCCC(CC)OC(=O)CCCC(=O)Cl.
What is the InChIKey of hexan-3-yl 5-chloro-5-oxopentanoate?
The InChIKey is ARCXVZMTSNLPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClO3/c1-3-6-9(4-2)15-11(14)8-5-7-10(12)13/h9H,3-8H2,1-2H3.
What are the key properties of hexan-3-yl 5-chloro-5-oxopentanoate?
hexan-3-yl 5-chloro-5-oxopentanoate has a molecular weight of 234.72 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-yl 5-chloro-5-oxopentanoate is sourced from PubChem (CID 91714512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).