2-(chloromethyl)hept-2-enoic acid

C8H13ClO2 — CID 57071249

IUPAC2-(chloromethyl)hept-2-enoic acid
SMILESCCCCC=C(CCl)C(=O)O
InChIInChI=1S/C8H13ClO2/c1-2-3-4-5-7(6-9)8(10)11/h5H,2-4,6H2,1H3,(H,10,11)
InChIKeyNFYNJTQDRKLASM-UHFFFAOYSA-N
MW176.64 g/mol
LogP2.43
Rot. Bonds5

About 2-(chloromethyl)hept-2-enoic acid

2-(chloromethyl)hept-2-enoic acid (PubChem CID 57071249) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is 2-(chloromethyl)hept-2-enoic acid.

Molecular Properties

Compound Name2-(chloromethyl)hept-2-enoic acid
PubChem CID57071249
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Name2-(chloromethyl)hept-2-enoic acid
SMILESCCCCC=C(CCl)C(=O)O
InChIInChI=1S/C8H13ClO2/c1-2-3-4-5-7(6-9)8(10)11/h5H,2-4,6H2,1H3,(H,10,11)
InChIKeyNFYNJTQDRKLASM-UHFFFAOYSA-N
XLogP2.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

Analyze 2-(chloromethyl)hept-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(chloromethyl)undec-3-en-2-one
CID 10965961
2-(2-hydroxypropyl)hept-2-enoic acid
CID 87793618
2-octylundec-2-enoic acid
CID 87266721
(E)-2-octyldec-2-enoic acid
CID 87824483
(Z)-2-fluorohept-2-enoic acid
CID 14691011
2-amino-4-pentylidenepentanedioic acid
CID 54315107
2-octadecylidenebutanedioic acid
CID 141239026
(Z)-1,2-dichlorohept-2-ene
CID 55302648
(Z)-2-chlorooct-2-enoic acid
CID 101279333
(Z)-2-hydroxyoct-2-enoic acid
CID 87585119
2-hexylidenepropanedioic acid
CID 21274064
2-(aminooxymethyl)oct-2-enoic acid
CID 150263469

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)hept-2-enoic acid?
The IUPAC name of 2-(chloromethyl)hept-2-enoic acid (CID 57071249) is 2-(chloromethyl)hept-2-enoic acid.
What is the SMILES notation for 2-(chloromethyl)hept-2-enoic acid?
The canonical SMILES for 2-(chloromethyl)hept-2-enoic acid is CCCCC=C(CCl)C(=O)O.
What is the InChIKey of 2-(chloromethyl)hept-2-enoic acid?
The InChIKey is NFYNJTQDRKLASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-2-3-4-5-7(6-9)8(10)11/h5H,2-4,6H2,1H3,(H,10,11).
What are the key properties of 2-(chloromethyl)hept-2-enoic acid?
2-(chloromethyl)hept-2-enoic acid has a molecular weight of 176.64 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)hept-2-enoic acid is sourced from PubChem (CID 57071249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).