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

C19H28O4 — CID 54468831

IUPAC3-propan-2-yloxycarbonyl-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(C)C
InChIInChI=1S/C19H28O4/c1-7-11-18(12-8-2,16(20)21)19(13-9-3,14-10-4)17(22)23-15(5)6/h7-15H,1-6H3,(H,20,21)
InChIKeyXGWFJNWKOVUOGA-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.30
Rot. Bonds8

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

3-propan-2-yloxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid (PubChem CID 54468831) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 3-propan-2-yloxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid.

Molecular Properties

Compound Name3-propan-2-yloxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid
PubChem CID54468831
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name3-propan-2-yloxycarbonyl-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(C)C
InChIInChI=1S/C19H28O4/c1-7-11-18(12-8-2,16(20)21)19(13-9-3,14-10-4)17(22)23-15(5)6/h7-15H,1-6H3,(H,20,21)
InChIKeyXGWFJNWKOVUOGA-UHFFFAOYSA-N
XLogP4.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.30
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

Butanedioic acid, 2-(tetrapropenyl)-, 1-methyl ester, strontium salt (2:1)
CID 44150316
Butanedioic acid, 2-(tetrapropenyl)-, potassium salt (1:2)
CID 85470825
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
Tetra(prop-1-en-1-yl)butanedioic acid
CID 53438504
3-Methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid
CID 54359825
1-[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylic acid
CID 14087202
3-(Acetyloxymethyl)-2,2,3-trimethylpent-4-enoic acid
CID 102420760
dipropyl (2S,3R)-2-[(E)-4,4-dimethylpent-1-enyl]-3-ethenylbutanedioate
CID 134980064
2,2,3,3-tetrakis[(E)-prop-1-enyl]butanedioic acid
CID 6455364
Sodium isobutyl 2-tetrapropenylsuccinate
CID 44152861
3-[2-[3-Carboxylato-2,2,3-tris(prop-1-enyl)hex-4-enoyl]oxypropoxycarbonyl]-2,2,3-tris(prop-1-enyl)hex-4-enoate
CID 170849181

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid?
The IUPAC name of 3-propan-2-yloxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid (CID 54468831) is 3-propan-2-yloxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid.
What is the SMILES notation for 3-propan-2-yloxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid?
The canonical SMILES for 3-propan-2-yloxycarbonyl-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(C)C.
What is the InChIKey of 3-propan-2-yloxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid?
The InChIKey is XGWFJNWKOVUOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-7-11-18(12-8-2,16(20)21)19(13-9-3,14-10-4)17(22)23-15(5)6/h7-15H,1-6H3,(H,20,21).
What are the key properties of 3-propan-2-yloxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid?
3-propan-2-yloxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid has a molecular weight of 320.43 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid is sourced from PubChem (CID 54468831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).