3-methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid

C17H24O4 — CID 54359825

IUPAC3-methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid
SMILESCC=CC(C=CC)(C(=O)O)C(C=CC)(C=CC)C(=O)OC
InChIInChI=1S/C17H24O4/c1-6-10-16(11-7-2,14(18)19)17(12-8-3,13-9-4)15(20)21-5/h6-13H,1-5H3,(H,18,19)
InChIKeyULSQQMGMCDEPFA-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.52
Rot. Bonds7

About 3-methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid

3-methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid (PubChem CID 54359825) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid
PubChem CID54359825
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name3-methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid
SMILESCC=CC(C=CC)(C(=O)O)C(C=CC)(C=CC)C(=O)OC
InChIInChI=1S/C17H24O4/c1-6-10-16(11-7-2,14(18)19)17(12-8-3,13-9-4)15(20)21-5/h6-13H,1-5H3,(H,18,19)
InChIKeyULSQQMGMCDEPFA-UHFFFAOYSA-N
XLogP3.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Disodium tetrapropenyl succinate
CID 18000679
Butanedioic acid, 2-(tetrapropenyl)-, 1-methyl ester, strontium salt (2:1)
CID 44150316
Butanedioic acid, 2-(tetrapropenyl)-, potassium salt (1:2)
CID 85470825
1,2-Dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 18778936
3-(Methoxycarbonyl)-2,2,3-tri(prop-1-en-1-yl)hex-4-enoate
CID 71371464
6-Butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 163192424
(1S,4R)-4-methoxycarbonylcyclobut-2-ene-1-carboxylic acid
CID 10855713
Tetra(prop-1-en-1-yl)butanedioic acid
CID 53438504
Monomethyldecenylsuccinic acid
CID 54069095
Tetrapropenylbernsteinsaure-mono-isopropylester
CID 54468831
2-Methylphthalic acid
CID 68489298
Disodium;2,2,3,3-tetrakis(prop-1-enyl)butanedioate
CID 73415310

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid?
The IUPAC name of 3-methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid (CID 54359825) is 3-methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid.
What is the SMILES notation for 3-methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid?
The canonical SMILES for 3-methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid is CC=CC(C=CC)(C(=O)O)C(C=CC)(C=CC)C(=O)OC.
What is the InChIKey of 3-methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid?
The InChIKey is ULSQQMGMCDEPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-6-10-16(11-7-2,14(18)19)17(12-8-3,13-9-4)15(20)21-5/h6-13H,1-5H3,(H,18,19).
What are the key properties of 3-methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid?
3-methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid is sourced from PubChem (CID 54359825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).