1,3-dihydroxypropan-2-yl 10-methylundecanoate

C15H30O4 — CID 131779644

IUPAC1,3-dihydroxypropan-2-yl 10-methylundecanoate
SMILESCC(C)CCCCCCCCC(=O)OC(CO)CO
InChIInChI=1S/C15H30O4/c1-13(2)9-7-5-3-4-6-8-10-15(18)19-14(11-16)12-17/h13-14,16-17H,3-12H2,1-2H3
InChIKeyBRNAOJQEJVYSDZ-UHFFFAOYSA-N
MW274.40 g/mol
LogP2.66
Rot. Bonds12

About 1,3-dihydroxypropan-2-yl 10-methylundecanoate

1,3-dihydroxypropan-2-yl 10-methylundecanoate (PubChem CID 131779644) has the molecular formula C15H30O4 and a molecular weight of 274.40 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 10-methylundecanoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl 10-methylundecanoate
PubChem CID131779644
Molecular FormulaC15H30O4
Molecular Weight274.40 g/mol
Exact Mass274.21
IUPAC Name1,3-dihydroxypropan-2-yl 10-methylundecanoate
SMILESCC(C)CCCCCCCCC(=O)OC(CO)CO
InChIInChI=1S/C15H30O4/c1-13(2)9-7-5-3-4-6-8-10-15(18)19-14(11-16)12-17/h13-14,16-17H,3-12H2,1-2H3
InChIKeyBRNAOJQEJVYSDZ-UHFFFAOYSA-N
XLogP2.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl 10-methylundecanoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl 10-methylundecanoate (CID 131779644) is 1,3-dihydroxypropan-2-yl 10-methylundecanoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl 10-methylundecanoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl 10-methylundecanoate is CC(C)CCCCCCCCC(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl 10-methylundecanoate?
The InChIKey is BRNAOJQEJVYSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O4/c1-13(2)9-7-5-3-4-6-8-10-15(18)19-14(11-16)12-17/h13-14,16-17H,3-12H2,1-2H3.
What are the key properties of 1,3-dihydroxypropan-2-yl 10-methylundecanoate?
1,3-dihydroxypropan-2-yl 10-methylundecanoate has a molecular weight of 274.40 g/mol, XLogP of 2.66, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl 10-methylundecanoate is sourced from PubChem (CID 131779644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).