3-O-(3-methylpentan-2-yl) 1-O-pentadecyl propanedioate

C24H46O4 — CID 91703699

IUPAC3-O-(3-methylpentan-2-yl) 1-O-pentadecyl propanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)CC(=O)OC(C)C(C)CC
InChIInChI=1S/C24H46O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-27-23(25)20-24(26)28-22(4)21(3)6-2/h21-22H,5-20H2,1-4H3
InChIKeySTPDTGSXLSAMOD-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.99
Rot. Bonds19

About 3-O-(3-methylpentan-2-yl) 1-O-pentadecyl propanedioate

3-O-(3-methylpentan-2-yl) 1-O-pentadecyl propanedioate (PubChem CID 91703699) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 3-O-(3-methylpentan-2-yl) 1-O-pentadecyl propanedioate.

Molecular Properties

Compound Name3-O-(3-methylpentan-2-yl) 1-O-pentadecyl propanedioate
PubChem CID91703699
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name3-O-(3-methylpentan-2-yl) 1-O-pentadecyl propanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)CC(=O)OC(C)C(C)CC
InChIInChI=1S/C24H46O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-27-23(25)20-24(26)28-22(4)21(3)6-2/h21-22H,5-20H2,1-4H3
InChIKeySTPDTGSXLSAMOD-UHFFFAOYSA-N
XLogP6.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.99
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

7-O-(3-methylpentan-2-yl) 1-O-tridecyl heptanedioate
CID 91718476
7-O-(3-methylpentan-2-yl) 1-O-undecyl heptanedioate
CID 91718467
3-O-butan-2-yl 1-O-octyl propanedioate
CID 91703518
dioctyl propanedioate;titanium
CID 174779164
1-O-decyl 3-O-hexan-3-yl propanedioate
CID 91703486
3-O-(3-methylpentyl) 1-O-undecyl propanedioate
CID 91698755
3-O-heptan-4-yl 1-O-octyl propanedioate
CID 91703951
1-O-hexyl 3-O-(3-methylbutyl) propanedioate
CID 91703569
octyl 4-methyl-3-oxopentanoate
CID 141473290
4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate
CID 91701849
1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate
CID 91717917
1-O-dodecyl 10-O-(3-methylbutan-2-yl) decanedioate
CID 91728786

Frequently Asked Questions

What is the IUPAC name of 3-O-(3-methylpentan-2-yl) 1-O-pentadecyl propanedioate?
The IUPAC name of 3-O-(3-methylpentan-2-yl) 1-O-pentadecyl propanedioate (CID 91703699) is 3-O-(3-methylpentan-2-yl) 1-O-pentadecyl propanedioate.
What is the SMILES notation for 3-O-(3-methylpentan-2-yl) 1-O-pentadecyl propanedioate?
The canonical SMILES for 3-O-(3-methylpentan-2-yl) 1-O-pentadecyl propanedioate is CCCCCCCCCCCCCCCOC(=O)CC(=O)OC(C)C(C)CC.
What is the InChIKey of 3-O-(3-methylpentan-2-yl) 1-O-pentadecyl propanedioate?
The InChIKey is STPDTGSXLSAMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-27-23(25)20-24(26)28-22(4)21(3)6-2/h21-22H,5-20H2,1-4H3.
What are the key properties of 3-O-(3-methylpentan-2-yl) 1-O-pentadecyl propanedioate?
3-O-(3-methylpentan-2-yl) 1-O-pentadecyl propanedioate has a molecular weight of 398.63 g/mol, XLogP of 6.99, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(3-methylpentan-2-yl) 1-O-pentadecyl propanedioate is sourced from PubChem (CID 91703699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).