1-chloropentyl 2-methylprop-2-enoate

C9H15ClO2 — CID 174740582

IUPAC1-chloropentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(Cl)CCCC
InChIInChI=1S/C9H15ClO2/c1-4-5-6-8(10)12-9(11)7(2)3/h8H,2,4-6H2,1,3H3
InChIKeyQXWKNQAQYALSKQ-UHFFFAOYSA-N
MW190.67 g/mol
LogP2.86
Rot. Bonds5

About 1-chloropentyl 2-methylprop-2-enoate

1-chloropentyl 2-methylprop-2-enoate (PubChem CID 174740582) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is 1-chloropentyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-chloropentyl 2-methylprop-2-enoate
PubChem CID174740582
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Name1-chloropentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(Cl)CCCC
InChIInChI=1S/C9H15ClO2/c1-4-5-6-8(10)12-9(11)7(2)3/h8H,2,4-6H2,1,3H3
InChIKeyQXWKNQAQYALSKQ-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 52.86
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

undecan-5-yl 2-methylprop-2-enoate
CID 87158130
1-methoxypentyl 2-methylprop-2-enoate
CID 140764289
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
butyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]phosphanium
CID 175290626
(1-hydroxy-2-methylhexyl) 2-methylprop-2-enoate
CID 23431556
1-ethoxypentyl 2-methylprop-2-enoate
CID 118268254
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
3-(hydroxymethyl)heptan-2-yl 2-methylprop-2-enoate
CID 54259962
1-hydroxypentyl 2-methylprop-2-enoate;phosphoric acid
CID 175051350
1-hydroxydocosyl 2-methylprop-2-enoate
CID 140734527
3-O-(1-chloropentyl) 1-O-ethyl propanedioate
CID 174303484
8-ethyldodecan-6-yl 2-methylprop-2-enoate
CID 18995565

Frequently Asked Questions

What is the IUPAC name of 1-chloropentyl 2-methylprop-2-enoate?
The IUPAC name of 1-chloropentyl 2-methylprop-2-enoate (CID 174740582) is 1-chloropentyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-chloropentyl 2-methylprop-2-enoate?
The canonical SMILES for 1-chloropentyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(Cl)CCCC.
What is the InChIKey of 1-chloropentyl 2-methylprop-2-enoate?
The InChIKey is QXWKNQAQYALSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-4-5-6-8(10)12-9(11)7(2)3/h8H,2,4-6H2,1,3H3.
What are the key properties of 1-chloropentyl 2-methylprop-2-enoate?
1-chloropentyl 2-methylprop-2-enoate has a molecular weight of 190.67 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentyl 2-methylprop-2-enoate is sourced from PubChem (CID 174740582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).