1-O-[(E)-dec-4-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate

C21H38O4 — CID 91715914

IUPAC1-O-[(E)-dec-4-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCCC(=O)OC(CC)C(C)C
InChIInChI=1S/C21H38O4/c1-5-7-8-9-10-11-12-13-17-24-20(22)15-14-16-21(23)25-19(6-2)18(3)4/h10-11,18-19H,5-9,12-17H2,1-4H3/b11-10+
InChIKeyPVLIMHRMEWNRSQ-ZHACJKMWSA-N
MW354.53 g/mol
LogP5.59
Rot. Bonds15

About 1-O-[(E)-dec-4-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate

1-O-[(E)-dec-4-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate (PubChem CID 91715914) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 1-O-[(E)-dec-4-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate.

Molecular Properties

Compound Name1-O-[(E)-dec-4-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate
PubChem CID91715914
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name1-O-[(E)-dec-4-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCCC(=O)OC(CC)C(C)C
InChIInChI=1S/C21H38O4/c1-5-7-8-9-10-11-12-13-17-24-20(22)15-14-16-21(23)25-19(6-2)18(3)4/h10-11,18-19H,5-9,12-17H2,1-4H3/b11-10+
InChIKeyPVLIMHRMEWNRSQ-ZHACJKMWSA-N
XLogP5.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.59
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

1-O-[(E)-dodec-2-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate
CID 91705422
1-O-[(E)-hex-3-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate
CID 91706711
1-O-icosyl 4-O-(2-methylpentan-3-yl) butanedioate
CID 91710584
4-O-(2-methylpentan-3-yl) 1-O-tetradecyl butanedioate
CID 91710579
5-O-(2-methylpentan-3-yl) 1-O-(4-methylpentyl) pentanedioate
CID 91706911
6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate
CID 91715844
butyl undec-5-enoate
CID 123460322
1-O-[(E)-dec-4-enyl] 10-O-(2-methylpropyl) decanedioate
CID 91742530
1-O-octyl 5-O-[(E)-tetradec-3-enyl] pentanedioate
CID 91705732
1-O-pentyl 5-O-[(E)-tetradec-3-enyl] pentanedioate
CID 91708813
tetratriacontyl icos-13-enoate
CID 166098019
dodecyl (Z)-triacont-12-enoate
CID 170849367

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-dec-4-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate?
The IUPAC name of 1-O-[(E)-dec-4-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate (CID 91715914) is 1-O-[(E)-dec-4-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate.
What is the SMILES notation for 1-O-[(E)-dec-4-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate?
The canonical SMILES for 1-O-[(E)-dec-4-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate is CCCCC/C=C/CCCOC(=O)CCCC(=O)OC(CC)C(C)C.
What is the InChIKey of 1-O-[(E)-dec-4-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate?
The InChIKey is PVLIMHRMEWNRSQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H38O4/c1-5-7-8-9-10-11-12-13-17-24-20(22)15-14-16-21(23)25-19(6-2)18(3)4/h10-11,18-19H,5-9,12-17H2,1-4H3/b11-10+.
What are the key properties of 1-O-[(E)-dec-4-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate?
1-O-[(E)-dec-4-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate has a molecular weight of 354.53 g/mol, XLogP of 5.59, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-dec-4-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate is sourced from PubChem (CID 91715914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).