1-O-decyl 5-O-(4-hydroxybutyl) pentanedioate

C19H36O5 — CID 71420059

IUPAC1-O-decyl 5-O-(4-hydroxybutyl) pentanedioate
SMILESCCCCCCCCCCOC(=O)CCCC(=O)OCCCCO
InChIInChI=1S/C19H36O5/c1-2-3-4-5-6-7-8-10-16-23-18(21)13-12-14-19(22)24-17-11-9-15-20/h20H,2-17H2,1H3
InChIKeyKYPOGIHVMMAOPA-UHFFFAOYSA-N
MW344.49 g/mol
LogP4.16
Rot. Bonds17

About 1-O-decyl 5-O-(4-hydroxybutyl) pentanedioate

1-O-decyl 5-O-(4-hydroxybutyl) pentanedioate (PubChem CID 71420059) has the molecular formula C19H36O5 and a molecular weight of 344.49 g/mol. Its IUPAC name is 1-O-decyl 5-O-(4-hydroxybutyl) pentanedioate.

Molecular Properties

Compound Name1-O-decyl 5-O-(4-hydroxybutyl) pentanedioate
PubChem CID71420059
Molecular FormulaC19H36O5
Molecular Weight344.49 g/mol
Exact Mass344.26
IUPAC Name1-O-decyl 5-O-(4-hydroxybutyl) pentanedioate
SMILESCCCCCCCCCCOC(=O)CCCC(=O)OCCCCO
InChIInChI=1S/C19H36O5/c1-2-3-4-5-6-7-8-10-16-23-18(21)13-12-14-19(22)24-17-11-9-15-20/h20H,2-17H2,1H3
InChIKeyKYPOGIHVMMAOPA-UHFFFAOYSA-N
XLogP4.16
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

12-hydroxydodecyl dodecanoate
CID 23320424
31-hydroxyhentriacontyl dodecanoate
CID 166097629
6-hydroxyhexyl octanoate
CID 23036666
9-hydroxynonyl nonanoate
CID 171474972
16-hydroxyhexadecyl dodecanoate
CID 166098146
34-hydroxytetratriacontyl dodecanoate
CID 166097619
12-hydroxydodecyl icosanoate
CID 170849788
hexadecyl 4-hydroxybutanoate
CID 14997818
1-O-hexyl 5-O-undecyl pentanedioate
CID 91705535
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211
5-O-octyl 1-O-pentyl pentanedioate
CID 91708687
1-O-hexyl 5-O-tetradecyl pentanedioate
CID 91705533

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 5-O-(4-hydroxybutyl) pentanedioate?
The IUPAC name of 1-O-decyl 5-O-(4-hydroxybutyl) pentanedioate (CID 71420059) is 1-O-decyl 5-O-(4-hydroxybutyl) pentanedioate.
What is the SMILES notation for 1-O-decyl 5-O-(4-hydroxybutyl) pentanedioate?
The canonical SMILES for 1-O-decyl 5-O-(4-hydroxybutyl) pentanedioate is CCCCCCCCCCOC(=O)CCCC(=O)OCCCCO.
What is the InChIKey of 1-O-decyl 5-O-(4-hydroxybutyl) pentanedioate?
The InChIKey is KYPOGIHVMMAOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O5/c1-2-3-4-5-6-7-8-10-16-23-18(21)13-12-14-19(22)24-17-11-9-15-20/h20H,2-17H2,1H3.
What are the key properties of 1-O-decyl 5-O-(4-hydroxybutyl) pentanedioate?
1-O-decyl 5-O-(4-hydroxybutyl) pentanedioate has a molecular weight of 344.49 g/mol, XLogP of 4.16, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 5-O-(4-hydroxybutyl) pentanedioate is sourced from PubChem (CID 71420059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).