[(2S)-1-decanoyloxy-3-(10-methylundecanoyloxy)propan-2-yl] dodecanoate

C37H70O6 — CID 131778213

IUPAC[(2S)-1-decanoyloxy-3-(10-methylundecanoyloxy)propan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C37H70O6/c1-5-7-9-11-13-14-16-22-26-30-37(40)43-34(31-41-35(38)28-24-20-15-12-10-8-6-2)32-42-36(39)29-25-21-18-17-19-23-27-33(3)4/h33-34H,5-32H2,1-4H3/t34-/m0/s1
InChIKeyXGRJQTMFTHOKMT-UMSFTDKQSA-N
MW610.96 g/mol
LogP10.82
Rot. Bonds32

About [(2S)-1-decanoyloxy-3-(10-methylundecanoyloxy)propan-2-yl] dodecanoate

[(2S)-1-decanoyloxy-3-(10-methylundecanoyloxy)propan-2-yl] dodecanoate (PubChem CID 131778213) has the molecular formula C37H70O6 and a molecular weight of 610.96 g/mol. Its IUPAC name is [(2S)-1-decanoyloxy-3-(10-methylundecanoyloxy)propan-2-yl] dodecanoate.

Molecular Properties

Compound Name[(2S)-1-decanoyloxy-3-(10-methylundecanoyloxy)propan-2-yl] dodecanoate
PubChem CID131778213
Molecular FormulaC37H70O6
Molecular Weight610.96 g/mol
Exact Mass610.52
IUPAC Name[(2S)-1-decanoyloxy-3-(10-methylundecanoyloxy)propan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C37H70O6/c1-5-7-9-11-13-14-16-22-26-30-37(40)43-34(31-41-35(38)28-24-20-15-12-10-8-6-2)32-42-36(39)29-25-21-18-17-19-23-27-33(3)4/h33-34H,5-32H2,1-4H3/t34-/m0/s1
InChIKeyXGRJQTMFTHOKMT-UMSFTDKQSA-N
XLogP10.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.96
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-decanoyloxy-3-(10-methylundecanoyloxy)propan-2-yl] dodecanoate?
The IUPAC name of [(2S)-1-decanoyloxy-3-(10-methylundecanoyloxy)propan-2-yl] dodecanoate (CID 131778213) is [(2S)-1-decanoyloxy-3-(10-methylundecanoyloxy)propan-2-yl] dodecanoate.
What is the SMILES notation for [(2S)-1-decanoyloxy-3-(10-methylundecanoyloxy)propan-2-yl] dodecanoate?
The canonical SMILES for [(2S)-1-decanoyloxy-3-(10-methylundecanoyloxy)propan-2-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-decanoyloxy-3-(10-methylundecanoyloxy)propan-2-yl] dodecanoate?
The InChIKey is XGRJQTMFTHOKMT-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H70O6/c1-5-7-9-11-13-14-16-22-26-30-37(40)43-34(31-41-35(38)28-24-20-15-12-10-8-6-2)32-42-36(39)29-25-21-18-17-19-23-27-33(3)4/h33-34H,5-32H2,1-4H3/t34-/m0/s1.
What are the key properties of [(2S)-1-decanoyloxy-3-(10-methylundecanoyloxy)propan-2-yl] dodecanoate?
[(2S)-1-decanoyloxy-3-(10-methylundecanoyloxy)propan-2-yl] dodecanoate has a molecular weight of 610.96 g/mol, XLogP of 10.82, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-decanoyloxy-3-(10-methylundecanoyloxy)propan-2-yl] dodecanoate is sourced from PubChem (CID 131778213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).