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

C21H38O4 — CID 91697968

IUPAC5-O-decan-2-yl 1-O-[(E)-hex-4-enyl] pentanedioate
SMILESC/C=C/CCCOC(=O)CCCC(=O)OC(C)CCCCCCCC
InChIInChI=1S/C21H38O4/c1-4-6-8-10-11-12-15-19(3)25-21(23)17-14-16-20(22)24-18-13-9-7-5-2/h5,7,19H,4,6,8-18H2,1-3H3/b7-5+
InChIKeyDHEYALRDHVUOLR-FNORWQNLSA-N
MW354.53 g/mol
LogP5.74
Rot. Bonds16

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

5-O-decan-2-yl 1-O-[(E)-hex-4-enyl] pentanedioate (PubChem CID 91697968) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 5-O-decan-2-yl 1-O-[(E)-hex-4-enyl] pentanedioate.

Molecular Properties

Compound Name5-O-decan-2-yl 1-O-[(E)-hex-4-enyl] pentanedioate
PubChem CID91697968
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name5-O-decan-2-yl 1-O-[(E)-hex-4-enyl] pentanedioate
SMILESC/C=C/CCCOC(=O)CCCC(=O)OC(C)CCCCCCCC
InChIInChI=1S/C21H38O4/c1-4-6-8-10-11-12-15-19(3)25-21(23)17-14-16-20(22)24-18-13-9-7-5-2/h5,7,19H,4,6,8-18H2,1-3H3/b7-5+
InChIKeyDHEYALRDHVUOLR-FNORWQNLSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
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

Methyl acetyl ricinoleate
CID 5354176
Isopropyl Oleate
CID 5356108
Isopropyl Linoleate
CID 5352860
9-Octadecenoic acid, 12-(acetyloxy)-, butyl ester, (9Z,12R)-
CID 5354171
Propylene Glycol Dioleate
CID 6436863
Methyl O-acetylricinoleate
CID 5282107
5-Decenoic acid, 1-butyl-5-carboxypentyl ester
CID 174453
Tetrahydrofurfuryl oleate
CID 5354270
Glyceryl diacetate 1-oleate
CID 5363239
2-Methoxyethyl (9Z,12R)-12-(acetyloxy)-9-octadecenoate
CID 5354167
9,12-Octadecadienoic acid (9Z,12Z)-, 1-methylethyl ester
CID 89882
6-Decenoic acid, 1-butyl-5-carboxypentyl ester
CID 174454

Frequently Asked Questions

What is the IUPAC name of 5-O-decan-2-yl 1-O-[(E)-hex-4-enyl] pentanedioate?
The IUPAC name of 5-O-decan-2-yl 1-O-[(E)-hex-4-enyl] pentanedioate (CID 91697968) is 5-O-decan-2-yl 1-O-[(E)-hex-4-enyl] pentanedioate.
What is the SMILES notation for 5-O-decan-2-yl 1-O-[(E)-hex-4-enyl] pentanedioate?
The canonical SMILES for 5-O-decan-2-yl 1-O-[(E)-hex-4-enyl] pentanedioate is C/C=C/CCCOC(=O)CCCC(=O)OC(C)CCCCCCCC.
What is the InChIKey of 5-O-decan-2-yl 1-O-[(E)-hex-4-enyl] pentanedioate?
The InChIKey is DHEYALRDHVUOLR-FNORWQNLSA-N. The full InChI is InChI=1S/C21H38O4/c1-4-6-8-10-11-12-15-19(3)25-21(23)17-14-16-20(22)24-18-13-9-7-5-2/h5,7,19H,4,6,8-18H2,1-3H3/b7-5+.
What are the key properties of 5-O-decan-2-yl 1-O-[(E)-hex-4-enyl] pentanedioate?
5-O-decan-2-yl 1-O-[(E)-hex-4-enyl] pentanedioate has a molecular weight of 354.53 g/mol, XLogP of 5.74, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-decan-2-yl 1-O-[(E)-hex-4-enyl] pentanedioate is sourced from PubChem (CID 91697968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).