3-O-butan-2-yl 1-O-octyl propanedioate

C15H28O4 — CID 91703518

IUPAC3-O-butan-2-yl 1-O-octyl propanedioate
SMILESCCCCCCCCOC(=O)CC(=O)OC(C)CC
InChIInChI=1S/C15H28O4/c1-4-6-7-8-9-10-11-18-14(16)12-15(17)19-13(3)5-2/h13H,4-12H2,1-3H3
InChIKeyHAAJVNYIBAPCJI-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.62
Rot. Bonds11

About 3-O-butan-2-yl 1-O-octyl propanedioate

3-O-butan-2-yl 1-O-octyl propanedioate (PubChem CID 91703518) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 3-O-butan-2-yl 1-O-octyl propanedioate.

Molecular Properties

Compound Name3-O-butan-2-yl 1-O-octyl propanedioate
PubChem CID91703518
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name3-O-butan-2-yl 1-O-octyl propanedioate
SMILESCCCCCCCCOC(=O)CC(=O)OC(C)CC
InChIInChI=1S/C15H28O4/c1-4-6-7-8-9-10-11-18-14(16)12-15(17)19-13(3)5-2/h13H,4-12H2,1-3H3
InChIKeyHAAJVNYIBAPCJI-UHFFFAOYSA-N
XLogP3.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-O-(3-methylpentan-2-yl) 1-O-pentadecyl propanedioate
CID 91703699
1-O-decyl 3-O-hexan-3-yl propanedioate
CID 91703486
3-O-heptan-4-yl 1-O-octyl propanedioate
CID 91703951
dioctyl propanedioate;titanium
CID 174779164
butan-2-yl nonyl carbonate
CID 135224877
3-O-(3-methylpentyl) 1-O-undecyl propanedioate
CID 91698755
1-O-hexyl 3-O-(3-methylbutyl) propanedioate
CID 91703569
[(2R)-butan-2-yl] pentyl carbonate
CID 87213019
1-O-dodecyl 4-O-hexan-2-yl butanedioate
CID 91702276
1-O-dodecyl 6-O-hexan-2-yl hexanedioate
CID 91714154
1-O-decyl 5-O-hexan-2-yl pentanedioate
CID 91707867
octyl 4-methyl-3-oxopentanoate
CID 141473290

Frequently Asked Questions

What is the IUPAC name of 3-O-butan-2-yl 1-O-octyl propanedioate?
The IUPAC name of 3-O-butan-2-yl 1-O-octyl propanedioate (CID 91703518) is 3-O-butan-2-yl 1-O-octyl propanedioate.
What is the SMILES notation for 3-O-butan-2-yl 1-O-octyl propanedioate?
The canonical SMILES for 3-O-butan-2-yl 1-O-octyl propanedioate is CCCCCCCCOC(=O)CC(=O)OC(C)CC.
What is the InChIKey of 3-O-butan-2-yl 1-O-octyl propanedioate?
The InChIKey is HAAJVNYIBAPCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-4-6-7-8-9-10-11-18-14(16)12-15(17)19-13(3)5-2/h13H,4-12H2,1-3H3.
What are the key properties of 3-O-butan-2-yl 1-O-octyl propanedioate?
3-O-butan-2-yl 1-O-octyl propanedioate has a molecular weight of 272.38 g/mol, XLogP of 3.62, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-butan-2-yl 1-O-octyl propanedioate is sourced from PubChem (CID 91703518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).