1-O-octyl 5-O-pent-4-enyl pentanedioate

C18H32O4 — CID 91706400

IUPAC1-O-octyl 5-O-pent-4-enyl pentanedioate
SMILESC=CCCCOC(=O)CCCC(=O)OCCCCCCCC
InChIInChI=1S/C18H32O4/c1-3-5-7-8-9-11-16-22-18(20)14-12-13-17(19)21-15-10-6-4-2/h4H,2-3,5-16H2,1H3
InChIKeyPPUZSTJXIPHYRX-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.57
Rot. Bonds15

About 1-O-octyl 5-O-pent-4-enyl pentanedioate

1-O-octyl 5-O-pent-4-enyl pentanedioate (PubChem CID 91706400) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-O-octyl 5-O-pent-4-enyl pentanedioate.

Molecular Properties

Compound Name1-O-octyl 5-O-pent-4-enyl pentanedioate
PubChem CID91706400
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name1-O-octyl 5-O-pent-4-enyl pentanedioate
SMILESC=CCCCOC(=O)CCCC(=O)OCCCCCCCC
InChIInChI=1S/C18H32O4/c1-3-5-7-8-9-11-16-22-18(20)14-12-13-17(19)21-15-10-6-4-2/h4H,2-3,5-16H2,1H3
InChIKeyPPUZSTJXIPHYRX-UHFFFAOYSA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.57
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

Heptyl Undecylenate
CID 109641
1,3-Diundec-10'-enoylpropanediol
CID 89585191
Octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641
1,6-Hexanediol diundecylenate
CID 57981654
10-Undecenoic acid, octyl ester
CID 534598
Glutaric acid, didec-9-enyl ester
CID 53680596
Sebacic acid, di(pent-4-enyl) ester
CID 91694638
10-Undecenyl 5-hexenoate
CID 10563721
11-Dodecenyl butyrate
CID 139914780
Glutaric acid, 1,1,1-trifluoroprop-2-yl dec-9-enyl ester
CID 91734315
Glutaric acid, 2,2,3,3-tetrafluoropropyl dec-9-enyl ester
CID 91736500
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl dec-9-enyl ester
CID 91742815

Frequently Asked Questions

What is the IUPAC name of 1-O-octyl 5-O-pent-4-enyl pentanedioate?
The IUPAC name of 1-O-octyl 5-O-pent-4-enyl pentanedioate (CID 91706400) is 1-O-octyl 5-O-pent-4-enyl pentanedioate.
What is the SMILES notation for 1-O-octyl 5-O-pent-4-enyl pentanedioate?
The canonical SMILES for 1-O-octyl 5-O-pent-4-enyl pentanedioate is C=CCCCOC(=O)CCCC(=O)OCCCCCCCC.
What is the InChIKey of 1-O-octyl 5-O-pent-4-enyl pentanedioate?
The InChIKey is PPUZSTJXIPHYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-3-5-7-8-9-11-16-22-18(20)14-12-13-17(19)21-15-10-6-4-2/h4H,2-3,5-16H2,1H3.
What are the key properties of 1-O-octyl 5-O-pent-4-enyl pentanedioate?
1-O-octyl 5-O-pent-4-enyl pentanedioate has a molecular weight of 312.45 g/mol, XLogP of 4.57, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octyl 5-O-pent-4-enyl pentanedioate is sourced from PubChem (CID 91706400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).