3-chlorohexyl prop-2-enoate

C9H15ClO2 — CID 150301446

IUPAC3-chlorohexyl prop-2-enoate
SMILESC=CC(=O)OCCC(Cl)CCC
InChIInChI=1S/C9H15ClO2/c1-3-5-8(10)6-7-12-9(11)4-2/h4,8H,2-3,5-7H2,1H3
InChIKeyGJRPJMLYRAYTFT-UHFFFAOYSA-N
MW190.67 g/mol
LogP2.51
Rot. Bonds6

About 3-chlorohexyl prop-2-enoate

3-chlorohexyl prop-2-enoate (PubChem CID 150301446) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is 3-chlorohexyl prop-2-enoate.

Molecular Properties

Compound Name3-chlorohexyl prop-2-enoate
PubChem CID150301446
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Name3-chlorohexyl prop-2-enoate
SMILESC=CC(=O)OCCC(Cl)CCC
InChIInChI=1S/C9H15ClO2/c1-3-5-8(10)6-7-12-9(11)4-2/h4,8H,2-3,5-7H2,1H3
InChIKeyGJRPJMLYRAYTFT-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-4-hydroxybutyl) prop-2-enoate
CID 88836729
3-(2-prop-2-enoyloxyethyl)hexyl prop-2-enoate
CID 19016961
3,4-dichlorobutyl prop-2-enoate
CID 139672825
chlorosilane;3,3-dichloropropyl prop-2-enoate
CID 173094575
ethyl 2-methyl-4-prop-2-enoyloxybutanoate
CID 59157368
ethenoxyethene;propyl prop-2-enoate
CID 174744389
3,4,4-trimethylpentyl prop-2-enoate
CID 151450744
3-isocyanatohexyl prop-2-enoate
CID 88743681
1-prop-2-enoyloxyhexan-3-yl 2-methylprop-2-enoate
CID 57217151
decyl prop-2-enoate;dodecyl prop-2-enoate;3-methylbutyl prop-2-enoate;octadecyl prop-2-enoate;octyl prop-2-enoate
CID 175298158
3-hydroxyheptadecyl prop-2-enoate
CID 89438234
6-methylnonyl prop-2-enoate
CID 21298968

Frequently Asked Questions

What is the IUPAC name of 3-chlorohexyl prop-2-enoate?
The IUPAC name of 3-chlorohexyl prop-2-enoate (CID 150301446) is 3-chlorohexyl prop-2-enoate.
What is the SMILES notation for 3-chlorohexyl prop-2-enoate?
The canonical SMILES for 3-chlorohexyl prop-2-enoate is C=CC(=O)OCCC(Cl)CCC.
What is the InChIKey of 3-chlorohexyl prop-2-enoate?
The InChIKey is GJRPJMLYRAYTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-3-5-8(10)6-7-12-9(11)4-2/h4,8H,2-3,5-7H2,1H3.
What are the key properties of 3-chlorohexyl prop-2-enoate?
3-chlorohexyl prop-2-enoate has a molecular weight of 190.67 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorohexyl prop-2-enoate is sourced from PubChem (CID 150301446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).