pentyl 2-(chloromethyl)prop-2-enoate

C9H15ClO2 — CID 87575368

IUPACpentyl 2-(chloromethyl)prop-2-enoate
SMILESC=C(CCl)C(=O)OCCCCC
InChIInChI=1S/C9H15ClO2/c1-3-4-5-6-12-9(11)8(2)7-10/h2-7H2,1H3
InChIKeyKISNNGNPKAPARR-UHFFFAOYSA-N
MW190.67 g/mol
LogP2.51
Rot. Bonds6

About pentyl 2-(chloromethyl)prop-2-enoate

pentyl 2-(chloromethyl)prop-2-enoate (PubChem CID 87575368) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is pentyl 2-(chloromethyl)prop-2-enoate.

Molecular Properties

Compound Namepentyl 2-(chloromethyl)prop-2-enoate
PubChem CID87575368
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Namepentyl 2-(chloromethyl)prop-2-enoate
SMILESC=C(CCl)C(=O)OCCCCC
InChIInChI=1S/C9H15ClO2/c1-3-4-5-6-12-9(11)8(2)7-10/h2-7H2,1H3
InChIKeyKISNNGNPKAPARR-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

hexyl 2-methylidenebutanoate;2-methylprop-1-ene
CID 88842326
pentyl 2-(hydroxymethyl)prop-2-enoate
CID 54519324
heptyl 2-methylideneundecanoate
CID 176549260
nonyl 2-methylideneundecanoate
CID 142441213
octadecyl 2-methylideneicosanoate
CID 57219526
nonyl 2-methylidenepentanoate
CID 90751965
3-hydroxypropyl 2-(chloromethyl)prop-2-enoate
CID 54080773
dipentyl 2-methylidenebutanedioate
CID 18618577
tetradecyl 2-chloroprop-2-enoate
CID 54118378
dioctacosyl 2-methylidenebutanedioate
CID 175314352
4-O-hexyl 1-O-octyl 2-methylidenebutanedioate
CID 174828394
3-tetradecoxycarbonylbut-3-enoic acid
CID 54295681

Frequently Asked Questions

What is the IUPAC name of pentyl 2-(chloromethyl)prop-2-enoate?
The IUPAC name of pentyl 2-(chloromethyl)prop-2-enoate (CID 87575368) is pentyl 2-(chloromethyl)prop-2-enoate.
What is the SMILES notation for pentyl 2-(chloromethyl)prop-2-enoate?
The canonical SMILES for pentyl 2-(chloromethyl)prop-2-enoate is C=C(CCl)C(=O)OCCCCC.
What is the InChIKey of pentyl 2-(chloromethyl)prop-2-enoate?
The InChIKey is KISNNGNPKAPARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-3-4-5-6-12-9(11)8(2)7-10/h2-7H2,1H3.
What are the key properties of pentyl 2-(chloromethyl)prop-2-enoate?
pentyl 2-(chloromethyl)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 pentyl 2-(chloromethyl)prop-2-enoate is sourced from PubChem (CID 87575368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).