heptan-2-yl 5-chloro-5-oxopentanoate

C12H21ClO3 — CID 91714634

IUPACheptan-2-yl 5-chloro-5-oxopentanoate
SMILESCCCCCC(C)OC(=O)CCCC(=O)Cl
InChIInChI=1S/C12H21ClO3/c1-3-4-5-7-10(2)16-12(15)9-6-8-11(13)14/h10H,3-9H2,1-2H3
InChIKeyKRYMKWMJARZPGE-UHFFFAOYSA-N
MW248.75 g/mol
LogP3.43
Rot. Bonds9

About heptan-2-yl 5-chloro-5-oxopentanoate

heptan-2-yl 5-chloro-5-oxopentanoate (PubChem CID 91714634) has the molecular formula C12H21ClO3 and a molecular weight of 248.75 g/mol. Its IUPAC name is heptan-2-yl 5-chloro-5-oxopentanoate.

Molecular Properties

Compound Nameheptan-2-yl 5-chloro-5-oxopentanoate
PubChem CID91714634
Molecular FormulaC12H21ClO3
Molecular Weight248.75 g/mol
Exact Mass248.12
IUPAC Nameheptan-2-yl 5-chloro-5-oxopentanoate
SMILESCCCCCC(C)OC(=O)CCCC(=O)Cl
InChIInChI=1S/C12H21ClO3/c1-3-4-5-7-10(2)16-12(15)9-6-8-11(13)14/h10H,3-9H2,1-2H3
InChIKeyKRYMKWMJARZPGE-UHFFFAOYSA-N
XLogP3.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.75
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dioctan-2-yl pentanedioate
CID 71404705
heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
1-O-heptan-2-yl 5-O-heptan-4-yl pentanedioate
CID 91707800
nonan-2-yl butanoate
CID 551252
CID 165051980
CID 165051980
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
5-O-octan-2-yl 1-O-octyl pentanedioate
CID 91706142
1-O-butyl 5-O-octan-2-yl pentanedioate
CID 91708573

Frequently Asked Questions

What is the IUPAC name of heptan-2-yl 5-chloro-5-oxopentanoate?
The IUPAC name of heptan-2-yl 5-chloro-5-oxopentanoate (CID 91714634) is heptan-2-yl 5-chloro-5-oxopentanoate.
What is the SMILES notation for heptan-2-yl 5-chloro-5-oxopentanoate?
The canonical SMILES for heptan-2-yl 5-chloro-5-oxopentanoate is CCCCCC(C)OC(=O)CCCC(=O)Cl.
What is the InChIKey of heptan-2-yl 5-chloro-5-oxopentanoate?
The InChIKey is KRYMKWMJARZPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO3/c1-3-4-5-7-10(2)16-12(15)9-6-8-11(13)14/h10H,3-9H2,1-2H3.
What are the key properties of heptan-2-yl 5-chloro-5-oxopentanoate?
heptan-2-yl 5-chloro-5-oxopentanoate has a molecular weight of 248.75 g/mol, XLogP of 3.43, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-yl 5-chloro-5-oxopentanoate is sourced from PubChem (CID 91714634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).