3-(2-methoxycarbonylprop-2-enyl)hept-2-enoic acid

C12H18O4 — CID 87175250

IUPAC3-(2-methoxycarbonylprop-2-enyl)hept-2-enoic acid
SMILESC=C(CC(=CC(=O)O)CCCC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-4-5-6-10(8-11(13)14)7-9(2)12(15)16-3/h8H,2,4-7H2,1,3H3,(H,13,14)
InChIKeyKXGVOUXHZRYMLA-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.31
Rot. Bonds7

About 3-(2-methoxycarbonylprop-2-enyl)hept-2-enoic acid

3-(2-methoxycarbonylprop-2-enyl)hept-2-enoic acid (PubChem CID 87175250) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-(2-methoxycarbonylprop-2-enyl)hept-2-enoic acid.

Molecular Properties

Compound Name3-(2-methoxycarbonylprop-2-enyl)hept-2-enoic acid
PubChem CID87175250
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3-(2-methoxycarbonylprop-2-enyl)hept-2-enoic acid
SMILESC=C(CC(=CC(=O)O)CCCC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-4-5-6-10(8-11(13)14)7-9(2)12(15)16-3/h8H,2,4-7H2,1,3H3,(H,13,14)
InChIKeyKXGVOUXHZRYMLA-UHFFFAOYSA-N
XLogP2.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-methoxycarbonylprop-2-enyl)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

methyl 2-methylidenehexanoate;2-methylprop-2-enoic acid
CID 141470082
3-pentyloct-2-enoic acid
CID 89457435
(E)-3-heptylundec-2-enoic acid
CID 176810825
(E)-3-ethylundec-2-enoic acid
CID 19989078
(E)-3-propylnon-2-enoic acid
CID 176810822
3-methoxycarbonylbut-3-enoic acid
CID 4613903
methyl (Z)-2-methylideneoctadec-9-enoate
CID 88735590
methyl (Z)-2-butylhept-2-enoate
CID 11550182
hydron;methyl 2-methylidenebutanoate
CID 174760127
dimethyl (E)-2-(1-deuteriohex-1-en-2-yl)but-2-enedioate
CID 101454159
carboxy 2-methylidenehexanoate
CID 170167153
ethene;2-methylidenehexanoic acid;methyl prop-2-enoate
CID 173217851

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxycarbonylprop-2-enyl)hept-2-enoic acid?
The IUPAC name of 3-(2-methoxycarbonylprop-2-enyl)hept-2-enoic acid (CID 87175250) is 3-(2-methoxycarbonylprop-2-enyl)hept-2-enoic acid.
What is the SMILES notation for 3-(2-methoxycarbonylprop-2-enyl)hept-2-enoic acid?
The canonical SMILES for 3-(2-methoxycarbonylprop-2-enyl)hept-2-enoic acid is C=C(CC(=CC(=O)O)CCCC)C(=O)OC.
What is the InChIKey of 3-(2-methoxycarbonylprop-2-enyl)hept-2-enoic acid?
The InChIKey is KXGVOUXHZRYMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-5-6-10(8-11(13)14)7-9(2)12(15)16-3/h8H,2,4-7H2,1,3H3,(H,13,14).
What are the key properties of 3-(2-methoxycarbonylprop-2-enyl)hept-2-enoic acid?
3-(2-methoxycarbonylprop-2-enyl)hept-2-enoic acid has a molecular weight of 226.27 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxycarbonylprop-2-enyl)hept-2-enoic acid is sourced from PubChem (CID 87175250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).