[(2S)-2-(1-hydroxytridecoxy)propyl] dodecanoate

C28H56O4 — CID 154701123

IUPAC[(2S)-2-(1-hydroxytridecoxy)propyl] dodecanoate
SMILESCCCCCCCCCCCCC(O)O[C@@H](C)COC(=O)CCCCCCCCCCC
InChIInChI=1S/C28H56O4/c1-4-6-8-10-12-14-16-18-20-22-24-28(30)32-26(3)25-31-27(29)23-21-19-17-15-13-11-9-7-5-2/h26,28,30H,4-25H2,1-3H3/t26-,28?/m0/s1
InChIKeyCRZRHQMTSGDUMW-QODXOHEASA-N
MW456.75 g/mol
LogP8.48
Rot. Bonds25

About [(2S)-2-(1-hydroxytridecoxy)propyl] dodecanoate

[(2S)-2-(1-hydroxytridecoxy)propyl] dodecanoate (PubChem CID 154701123) has the molecular formula C28H56O4 and a molecular weight of 456.75 g/mol. Its IUPAC name is [(2S)-2-(1-hydroxytridecoxy)propyl] dodecanoate.

Molecular Properties

Compound Name[(2S)-2-(1-hydroxytridecoxy)propyl] dodecanoate
PubChem CID154701123
Molecular FormulaC28H56O4
Molecular Weight456.75 g/mol
Exact Mass456.42
IUPAC Name[(2S)-2-(1-hydroxytridecoxy)propyl] dodecanoate
SMILESCCCCCCCCCCCCC(O)O[C@@H](C)COC(=O)CCCCCCCCCCC
InChIInChI=1S/C28H56O4/c1-4-6-8-10-12-14-16-18-20-22-24-28(30)32-26(3)25-31-27(29)23-21-19-17-15-13-11-9-7-5-2/h26,28,30H,4-25H2,1-3H3/t26-,28?/m0/s1
InChIKeyCRZRHQMTSGDUMW-QODXOHEASA-N
XLogP8.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.75
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1-hydroxytridecoxy)propyl] dodecanoate?
The IUPAC name of [(2S)-2-(1-hydroxytridecoxy)propyl] dodecanoate (CID 154701123) is [(2S)-2-(1-hydroxytridecoxy)propyl] dodecanoate.
What is the SMILES notation for [(2S)-2-(1-hydroxytridecoxy)propyl] dodecanoate?
The canonical SMILES for [(2S)-2-(1-hydroxytridecoxy)propyl] dodecanoate is CCCCCCCCCCCCC(O)O[C@@H](C)COC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2S)-2-(1-hydroxytridecoxy)propyl] dodecanoate?
The InChIKey is CRZRHQMTSGDUMW-QODXOHEASA-N. The full InChI is InChI=1S/C28H56O4/c1-4-6-8-10-12-14-16-18-20-22-24-28(30)32-26(3)25-31-27(29)23-21-19-17-15-13-11-9-7-5-2/h26,28,30H,4-25H2,1-3H3/t26-,28?/m0/s1.
What are the key properties of [(2S)-2-(1-hydroxytridecoxy)propyl] dodecanoate?
[(2S)-2-(1-hydroxytridecoxy)propyl] dodecanoate has a molecular weight of 456.75 g/mol, XLogP of 8.48, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1-hydroxytridecoxy)propyl] dodecanoate is sourced from PubChem (CID 154701123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).