5-O-(2-ethylhexyl) 1-O-[(E)-hex-4-enyl] pentanedioate

C19H34O4 — CID 91697967

IUPAC5-O-(2-ethylhexyl) 1-O-[(E)-hex-4-enyl] pentanedioate
SMILESC/C=C/CCCOC(=O)CCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C19H34O4/c1-4-7-9-10-15-22-18(20)13-11-14-19(21)23-16-17(6-3)12-8-5-2/h4,7,17H,5-6,8-16H2,1-3H3/b7-4+
InChIKeyRBEBHLFOVGSTML-QPJJXVBHSA-N
MW326.48 g/mol
LogP4.82
Rot. Bonds14

About 5-O-(2-ethylhexyl) 1-O-[(E)-hex-4-enyl] pentanedioate

5-O-(2-ethylhexyl) 1-O-[(E)-hex-4-enyl] pentanedioate (PubChem CID 91697967) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 5-O-(2-ethylhexyl) 1-O-[(E)-hex-4-enyl] pentanedioate.

Molecular Properties

Compound Name5-O-(2-ethylhexyl) 1-O-[(E)-hex-4-enyl] pentanedioate
PubChem CID91697967
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name5-O-(2-ethylhexyl) 1-O-[(E)-hex-4-enyl] pentanedioate
SMILESC/C=C/CCCOC(=O)CCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C19H34O4/c1-4-7-9-10-15-22-18(20)13-11-14-19(21)23-16-17(6-3)12-8-5-2/h4,7,17H,5-6,8-16H2,1-3H3/b7-4+
InChIKeyRBEBHLFOVGSTML-QPJJXVBHSA-N
XLogP4.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethylhexyl Oleate
CID 6438028
Hexanedioic acid, 1,6-bis[(6-methyl-3-cyclohexen-1-yl)methyl] ester
CID 50215
9-Octadecenoic acid, 2-ethylhexyl ester, (9E)-
CID 6504747
1,2-Bis(2-ethylhexyl) 4-cyclohexene-1,2-dicarboxylate
CID 520413
3-Cyclohexene-1-carboxylic acid, 2-ethylhexyl ester
CID 112639
(Z,Z,Z)-11,14,17-Eicosatrienyl 4-methylvalerate
CID 56935998
Fatty acids, C16-18 and C18-unsatd., 2-ethylhexyl esters
CID 117309
13-Docosenoic acid, 2-ethylhexyl ester, (Z)-
CID 20833813
ethyl (Z,4R)-4-methylheptadec-6-enoate
CID 162870978
Ethylhexyl linolate
CID 6441653
Dicitronellyl adipate
CID 90789988
Citronellyl glutarate
CID 53662940

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-ethylhexyl) 1-O-[(E)-hex-4-enyl] pentanedioate?
The IUPAC name of 5-O-(2-ethylhexyl) 1-O-[(E)-hex-4-enyl] pentanedioate (CID 91697967) is 5-O-(2-ethylhexyl) 1-O-[(E)-hex-4-enyl] pentanedioate.
What is the SMILES notation for 5-O-(2-ethylhexyl) 1-O-[(E)-hex-4-enyl] pentanedioate?
The canonical SMILES for 5-O-(2-ethylhexyl) 1-O-[(E)-hex-4-enyl] pentanedioate is C/C=C/CCCOC(=O)CCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 5-O-(2-ethylhexyl) 1-O-[(E)-hex-4-enyl] pentanedioate?
The InChIKey is RBEBHLFOVGSTML-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H34O4/c1-4-7-9-10-15-22-18(20)13-11-14-19(21)23-16-17(6-3)12-8-5-2/h4,7,17H,5-6,8-16H2,1-3H3/b7-4+.
What are the key properties of 5-O-(2-ethylhexyl) 1-O-[(E)-hex-4-enyl] pentanedioate?
5-O-(2-ethylhexyl) 1-O-[(E)-hex-4-enyl] pentanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.82, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-ethylhexyl) 1-O-[(E)-hex-4-enyl] pentanedioate is sourced from PubChem (CID 91697967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).