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

C25H46O4 — CID 91706395

IUPAC5-O-(3-methylbut-3-enyl) 1-O-pentadecyl pentanedioate
SMILESC=C(C)CCOC(=O)CCCC(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C25H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28-24(26)18-17-19-25(27)29-22-20-23(2)3/h2,4-22H2,1,3H3
InChIKeyJFCVLBOEQPMUIX-UHFFFAOYSA-N
MW410.64 g/mol
LogP7.30
Rot. Bonds21

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

5-O-(3-methylbut-3-enyl) 1-O-pentadecyl pentanedioate (PubChem CID 91706395) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 5-O-(3-methylbut-3-enyl) 1-O-pentadecyl pentanedioate.

Molecular Properties

Compound Name5-O-(3-methylbut-3-enyl) 1-O-pentadecyl pentanedioate
PubChem CID91706395
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name5-O-(3-methylbut-3-enyl) 1-O-pentadecyl pentanedioate
SMILESC=C(C)CCOC(=O)CCCC(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C25H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28-24(26)18-17-19-25(27)29-22-20-23(2)3/h2,4-22H2,1,3H3
InChIKeyJFCVLBOEQPMUIX-UHFFFAOYSA-N
XLogP7.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.30
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-pentadecyl pentanedioate?
The IUPAC name of 5-O-(3-methylbut-3-enyl) 1-O-pentadecyl pentanedioate (CID 91706395) is 5-O-(3-methylbut-3-enyl) 1-O-pentadecyl pentanedioate.
What is the SMILES notation for 5-O-(3-methylbut-3-enyl) 1-O-pentadecyl pentanedioate?
The canonical SMILES for 5-O-(3-methylbut-3-enyl) 1-O-pentadecyl pentanedioate is C=C(C)CCOC(=O)CCCC(=O)OCCCCCCCCCCCCCCC.
What is the InChIKey of 5-O-(3-methylbut-3-enyl) 1-O-pentadecyl pentanedioate?
The InChIKey is JFCVLBOEQPMUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28-24(26)18-17-19-25(27)29-22-20-23(2)3/h2,4-22H2,1,3H3.
What are the key properties of 5-O-(3-methylbut-3-enyl) 1-O-pentadecyl pentanedioate?
5-O-(3-methylbut-3-enyl) 1-O-pentadecyl pentanedioate has a molecular weight of 410.64 g/mol, XLogP of 7.30, 21 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-pentadecyl pentanedioate is sourced from PubChem (CID 91706395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).