1-O-butyl 5-O-octan-2-yl pentanedioate

C17H32O4 — CID 91708573

IUPAC1-O-butyl 5-O-octan-2-yl pentanedioate
SMILESCCCCCCC(C)OC(=O)CCCC(=O)OCCCC
InChIInChI=1S/C17H32O4/c1-4-6-8-9-11-15(3)21-17(19)13-10-12-16(18)20-14-7-5-2/h15H,4-14H2,1-3H3
InChIKeyOWDJTWNFTFWGBV-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.40
Rot. Bonds13

About 1-O-butyl 5-O-octan-2-yl pentanedioate

1-O-butyl 5-O-octan-2-yl pentanedioate (PubChem CID 91708573) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is 1-O-butyl 5-O-octan-2-yl pentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-octan-2-yl pentanedioate
PubChem CID91708573
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name1-O-butyl 5-O-octan-2-yl pentanedioate
SMILESCCCCCCC(C)OC(=O)CCCC(=O)OCCCC
InChIInChI=1S/C17H32O4/c1-4-6-8-9-11-15(3)21-17(19)13-10-12-16(18)20-14-7-5-2/h15H,4-14H2,1-3H3
InChIKeyOWDJTWNFTFWGBV-UHFFFAOYSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-O-octan-2-yl 1-O-octyl pentanedioate
CID 91706142
5-O-heptan-2-yl 1-O-tetradecyl pentanedioate
CID 91707759
5-nonanoyloxyhexyl nonanoate
CID 87588182
6-O-heptan-2-yl 1-O-undecyl hexanedioate
CID 87947854
6-O-octan-2-yl 1-O-tetradecyl hexanedioate
CID 91714170
1-O-decyl 5-O-hexan-2-yl pentanedioate
CID 91707867
4-O-decan-2-yl 1-O-tetradecyl butanedioate
CID 91710519
5-hexanoyloxyhexyl hexanoate
CID 102240365
5-O-heptan-2-yl 1-O-(4-methylpentyl) pentanedioate
CID 91706913
1-O-dodecyl 6-O-hexan-2-yl hexanedioate
CID 91714154
dioctan-2-yl pentanedioate
CID 71404705
1-O-dodecyl 4-O-hexan-2-yl butanedioate
CID 91702276

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 5-O-octan-2-yl pentanedioate?
The IUPAC name of 1-O-butyl 5-O-octan-2-yl pentanedioate (CID 91708573) is 1-O-butyl 5-O-octan-2-yl pentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-octan-2-yl pentanedioate?
The canonical SMILES for 1-O-butyl 5-O-octan-2-yl pentanedioate is CCCCCCC(C)OC(=O)CCCC(=O)OCCCC.
What is the InChIKey of 1-O-butyl 5-O-octan-2-yl pentanedioate?
The InChIKey is OWDJTWNFTFWGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-4-6-8-9-11-15(3)21-17(19)13-10-12-16(18)20-14-7-5-2/h15H,4-14H2,1-3H3.
What are the key properties of 1-O-butyl 5-O-octan-2-yl pentanedioate?
1-O-butyl 5-O-octan-2-yl pentanedioate has a molecular weight of 300.44 g/mol, XLogP of 4.40, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 5-O-octan-2-yl pentanedioate is sourced from PubChem (CID 91708573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).