4-O-[(E)-dec-4-enyl] 1-O-heptyl butanedioate

C21H38O4 — CID 91694551

IUPAC4-O-[(E)-dec-4-enyl] 1-O-heptyl butanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCC(=O)OCCCCCCC
InChIInChI=1S/C21H38O4/c1-3-5-7-9-10-11-13-15-19-25-21(23)17-16-20(22)24-18-14-12-8-6-4-2/h10-11H,3-9,12-19H2,1-2H3/b11-10+
InChIKeyZJNYOKMSFHXWEZ-ZHACJKMWSA-N
MW354.53 g/mol
LogP5.74
Rot. Bonds17

About 4-O-[(E)-dec-4-enyl] 1-O-heptyl butanedioate

4-O-[(E)-dec-4-enyl] 1-O-heptyl butanedioate (PubChem CID 91694551) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 4-O-[(E)-dec-4-enyl] 1-O-heptyl butanedioate.

Molecular Properties

Compound Name4-O-[(E)-dec-4-enyl] 1-O-heptyl butanedioate
PubChem CID91694551
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name4-O-[(E)-dec-4-enyl] 1-O-heptyl butanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCC(=O)OCCCCCCC
InChIInChI=1S/C21H38O4/c1-3-5-7-9-10-11-13-15-19-25-21(23)17-16-20(22)24-18-14-12-8-6-4-2/h10-11H,3-9,12-19H2,1-2H3/b11-10+
InChIKeyZJNYOKMSFHXWEZ-ZHACJKMWSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.74
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

Ethyl Oleate
CID 5363269
Butyl Oleate
CID 5354342
Ethyl linolenate
CID 5367460
Ethyl Linoleate
CID 5282184
Decyl Oleate
CID 5363234
11-Hexadecenyl acetate, (11Z)-
CID 5364711
Gossyplure
CID 5363265
Lauryl Oleate
CID 6437535
Oleyl acetate
CID 5363289
7-Tetradecen-1-ol, 1-acetate, (7Z)-
CID 5363386
Ethyl (9E,12E,15E)-Octadeca-9,12,15-Trienoate
CID 6371716
9,12-Octadecadienoic acid, ethyl ester
CID 5365672

Frequently Asked Questions

What is the IUPAC name of 4-O-[(E)-dec-4-enyl] 1-O-heptyl butanedioate?
The IUPAC name of 4-O-[(E)-dec-4-enyl] 1-O-heptyl butanedioate (CID 91694551) is 4-O-[(E)-dec-4-enyl] 1-O-heptyl butanedioate.
What is the SMILES notation for 4-O-[(E)-dec-4-enyl] 1-O-heptyl butanedioate?
The canonical SMILES for 4-O-[(E)-dec-4-enyl] 1-O-heptyl butanedioate is CCCCC/C=C/CCCOC(=O)CCC(=O)OCCCCCCC.
What is the InChIKey of 4-O-[(E)-dec-4-enyl] 1-O-heptyl butanedioate?
The InChIKey is ZJNYOKMSFHXWEZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H38O4/c1-3-5-7-9-10-11-13-15-19-25-21(23)17-16-20(22)24-18-14-12-8-6-4-2/h10-11H,3-9,12-19H2,1-2H3/b11-10+.
What are the key properties of 4-O-[(E)-dec-4-enyl] 1-O-heptyl butanedioate?
4-O-[(E)-dec-4-enyl] 1-O-heptyl butanedioate has a molecular weight of 354.53 g/mol, XLogP of 5.74, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(E)-dec-4-enyl] 1-O-heptyl butanedioate is sourced from PubChem (CID 91694551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).