5-O-(3-methylbut-3-enyl) 1-O-tridecyl pentanedioate

C23H42O4 — CID 91706393

IUPAC5-O-(3-methylbut-3-enyl) 1-O-tridecyl pentanedioate
SMILESC=C(C)CCOC(=O)CCCC(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C23H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-19-26-22(24)16-15-17-23(25)27-20-18-21(2)3/h2,4-20H2,1,3H3
InChIKeyWEGPLBUHFONNBP-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.52
Rot. Bonds19

About 5-O-(3-methylbut-3-enyl) 1-O-tridecyl pentanedioate

5-O-(3-methylbut-3-enyl) 1-O-tridecyl pentanedioate (PubChem CID 91706393) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is 5-O-(3-methylbut-3-enyl) 1-O-tridecyl pentanedioate.

Molecular Properties

Compound Name5-O-(3-methylbut-3-enyl) 1-O-tridecyl pentanedioate
PubChem CID91706393
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name5-O-(3-methylbut-3-enyl) 1-O-tridecyl pentanedioate
SMILESC=C(C)CCOC(=O)CCCC(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C23H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-19-26-22(24)16-15-17-23(25)27-20-18-21(2)3/h2,4-20H2,1,3H3
InChIKeyWEGPLBUHFONNBP-UHFFFAOYSA-N
XLogP6.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.52
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

3-Methyl-3-butenyl eicosanoate
CID 56936017
3-Methyl-3-butenyl docosanoate
CID 56936018
3-Methyl-3-butenyl octadecanoate
CID 56936016
3-Methyl-3-butenyl hexadecanoate
CID 56936015
Glutaric acid, didec-9-enyl ester
CID 53680596
Glutaric acid, di(3-methylbut-3-enyl) ester
CID 91694432
Sebacic acid, di(3-methylbut-3-enyl) ester
CID 91694486
3-Methylbut-3-enyl tetradecanoate
CID 85636141
Succinic acid, 3-methylbut-3-enyl nonyl ester
CID 91694468
Succinic acid, decyl 3-methylbut-3-enyl ester
CID 91694469
Succinic acid, 3-methylbut-3-enyl undecyl ester
CID 91694470
Succinic acid, dodecyl 3-methylbut-3-enyl ester
CID 91694471

Frequently Asked Questions

What is the IUPAC name of 5-O-(3-methylbut-3-enyl) 1-O-tridecyl pentanedioate?
The IUPAC name of 5-O-(3-methylbut-3-enyl) 1-O-tridecyl pentanedioate (CID 91706393) is 5-O-(3-methylbut-3-enyl) 1-O-tridecyl pentanedioate.
What is the SMILES notation for 5-O-(3-methylbut-3-enyl) 1-O-tridecyl pentanedioate?
The canonical SMILES for 5-O-(3-methylbut-3-enyl) 1-O-tridecyl pentanedioate is C=C(C)CCOC(=O)CCCC(=O)OCCCCCCCCCCCCC.
What is the InChIKey of 5-O-(3-methylbut-3-enyl) 1-O-tridecyl pentanedioate?
The InChIKey is WEGPLBUHFONNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-19-26-22(24)16-15-17-23(25)27-20-18-21(2)3/h2,4-20H2,1,3H3.
What are the key properties of 5-O-(3-methylbut-3-enyl) 1-O-tridecyl pentanedioate?
5-O-(3-methylbut-3-enyl) 1-O-tridecyl pentanedioate has a molecular weight of 382.59 g/mol, XLogP of 6.52, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(3-methylbut-3-enyl) 1-O-tridecyl pentanedioate is sourced from PubChem (CID 91706393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).