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

C19H34O4 — CID 91706389

IUPAC5-O-(3-methylbut-3-enyl) 1-O-nonyl pentanedioate
SMILESC=C(C)CCOC(=O)CCCC(=O)OCCCCCCCCC
InChIInChI=1S/C19H34O4/c1-4-5-6-7-8-9-10-15-22-18(20)12-11-13-19(21)23-16-14-17(2)3/h2,4-16H2,1,3H3
InChIKeyUWJGATWPNXLWPU-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.96
Rot. Bonds15

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

5-O-(3-methylbut-3-enyl) 1-O-nonyl pentanedioate (PubChem CID 91706389) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 5-O-(3-methylbut-3-enyl) 1-O-nonyl pentanedioate.

Molecular Properties

Compound Name5-O-(3-methylbut-3-enyl) 1-O-nonyl pentanedioate
PubChem CID91706389
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name5-O-(3-methylbut-3-enyl) 1-O-nonyl pentanedioate
SMILESC=C(C)CCOC(=O)CCCC(=O)OCCCCCCCCC
InChIInChI=1S/C19H34O4/c1-4-5-6-7-8-9-10-15-22-18(20)12-11-13-19(21)23-16-14-17(2)3/h2,4-16H2,1,3H3
InChIKeyUWJGATWPNXLWPU-UHFFFAOYSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.96
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-nonyl pentanedioate?
The IUPAC name of 5-O-(3-methylbut-3-enyl) 1-O-nonyl pentanedioate (CID 91706389) is 5-O-(3-methylbut-3-enyl) 1-O-nonyl pentanedioate.
What is the SMILES notation for 5-O-(3-methylbut-3-enyl) 1-O-nonyl pentanedioate?
The canonical SMILES for 5-O-(3-methylbut-3-enyl) 1-O-nonyl pentanedioate is C=C(C)CCOC(=O)CCCC(=O)OCCCCCCCCC.
What is the InChIKey of 5-O-(3-methylbut-3-enyl) 1-O-nonyl pentanedioate?
The InChIKey is UWJGATWPNXLWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-4-5-6-7-8-9-10-15-22-18(20)12-11-13-19(21)23-16-14-17(2)3/h2,4-16H2,1,3H3.
What are the key properties of 5-O-(3-methylbut-3-enyl) 1-O-nonyl pentanedioate?
5-O-(3-methylbut-3-enyl) 1-O-nonyl pentanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.96, 15 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-nonyl pentanedioate is sourced from PubChem (CID 91706389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).