(7-chloro-7-oxoheptan-2-yl) prop-2-enoate

C10H15ClO3 — CID 164897717

IUPAC(7-chloro-7-oxoheptan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)CCCCC(=O)Cl
InChIInChI=1S/C10H15ClO3/c1-3-10(13)14-8(2)6-4-5-7-9(11)12/h3,8H,1,4-7H2,2H3
InChIKeyFTERBYZQWLHVEX-UHFFFAOYSA-N
MW218.68 g/mol
LogP2.43
Rot. Bonds7

About (7-chloro-7-oxoheptan-2-yl) prop-2-enoate

(7-chloro-7-oxoheptan-2-yl) prop-2-enoate (PubChem CID 164897717) has the molecular formula C10H15ClO3 and a molecular weight of 218.68 g/mol. Its IUPAC name is (7-chloro-7-oxoheptan-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(7-chloro-7-oxoheptan-2-yl) prop-2-enoate
PubChem CID164897717
Molecular FormulaC10H15ClO3
Molecular Weight218.68 g/mol
Exact Mass218.07
IUPAC Name(7-chloro-7-oxoheptan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)CCCCC(=O)Cl
InChIInChI=1S/C10H15ClO3/c1-3-10(13)14-8(2)6-4-5-7-9(11)12/h3,8H,1,4-7H2,2H3
InChIKeyFTERBYZQWLHVEX-UHFFFAOYSA-N
XLogP2.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.68
LogP ≤ 52.43
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
5-methylhexan-2-yl prop-2-enoate
CID 151222941
14-trichlorosilyltetradecan-2-yl prop-2-enoate
CID 168864094
21-[chloro(dimethyl)silyl]henicosan-2-yl prop-2-enoate
CID 168864206
6-triiodosilylhexan-2-yl prop-2-enoate
CID 168864108
9-trihydroxysilylnonan-2-yl prop-2-enoate
CID 176894316
15-triiodosilylpentadecan-2-yl prop-2-enoate
CID 168864274
4-prop-2-enoyloxypentanoic acid
CID 87568780
5-oxohept-6-en-2-yl prop-2-enoate
CID 23534043
CID 168864161
CID 168864161
CID 168864103
CID 168864103
2-methylidene-5-prop-2-enoyloxyhexanoic acid
CID 87125113

Frequently Asked Questions

What is the IUPAC name of (7-chloro-7-oxoheptan-2-yl) prop-2-enoate?
The IUPAC name of (7-chloro-7-oxoheptan-2-yl) prop-2-enoate (CID 164897717) is (7-chloro-7-oxoheptan-2-yl) prop-2-enoate.
What is the SMILES notation for (7-chloro-7-oxoheptan-2-yl) prop-2-enoate?
The canonical SMILES for (7-chloro-7-oxoheptan-2-yl) prop-2-enoate is C=CC(=O)OC(C)CCCCC(=O)Cl.
What is the InChIKey of (7-chloro-7-oxoheptan-2-yl) prop-2-enoate?
The InChIKey is FTERBYZQWLHVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClO3/c1-3-10(13)14-8(2)6-4-5-7-9(11)12/h3,8H,1,4-7H2,2H3.
What are the key properties of (7-chloro-7-oxoheptan-2-yl) prop-2-enoate?
(7-chloro-7-oxoheptan-2-yl) prop-2-enoate has a molecular weight of 218.68 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-7-oxoheptan-2-yl) prop-2-enoate is sourced from PubChem (CID 164897717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).