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

C17H23O4- — CID 71371464

IUPAC3-methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoate
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)/p-1
InChIKeyULSQQMGMCDEPFA-UHFFFAOYSA-M
MW291.37 g/mol
LogP2.19
Rot. Bonds7

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

3-methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoate (PubChem CID 71371464) has the molecular formula C17H23O4- and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoate.

Molecular Properties

Compound Name3-methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoate
PubChem CID71371464
Molecular FormulaC17H23O4-
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name3-methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoate
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)/p-1
InChIKeyULSQQMGMCDEPFA-UHFFFAOYSA-M
XLogP2.19
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
4-Hexenoic acid, 2-ethenyl-2,5-dimethyl-, methyl ester
CID 106670
3,3,4,4-tetrakis[(E)-prop-1-enyl]tetrahydrofuran-2,5-dione
CID 6288603
3-Cyclobutene-1,2-dicarboxylic acid, dimethyl ester
CID 573877
Dimethyl cis-cyclobut-3-ene-1,2-dicarboxylate
CID 10855912
Tetra(prop-1-en-1-yl)butanedioic acid
CID 53438504
Tetrapropenylbernsteinsaure-mono-isopropylester
CID 54468831
Butanedioic acid, 2-(2,4,4-trimethylpentyl)-, 1,4-dimethyl ester, didehydro deriv.
CID 6441776
3-Methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid
CID 54359825
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-enoate?
The IUPAC name of 3-methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoate (CID 71371464) is 3-methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoate.
What is the SMILES notation for 3-methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoate?
The canonical SMILES for 3-methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoate 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-enoate?
The InChIKey is ULSQQMGMCDEPFA-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoate?
3-methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoate has a molecular weight of 291.37 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoate is sourced from PubChem (CID 71371464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).