[(2S)-3-hydroxy-2-(12-methyltridecanoyloxy)propyl] henicosanoate

C38H74O5 — CID 131802721

IUPAC[(2S)-3-hydroxy-2-(12-methyltridecanoyloxy)propyl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C38H74O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28-31-37(40)42-34-36(33-39)43-38(41)32-29-26-23-20-19-21-24-27-30-35(2)3/h35-36,39H,4-34H2,1-3H3/t36-/m0/s1
InChIKeyUOJLMQJSTMJMNB-BHVANESWSA-N
MW611.01 g/mol
LogP11.42
Rot. Bonds34

About [(2S)-3-hydroxy-2-(12-methyltridecanoyloxy)propyl] henicosanoate

[(2S)-3-hydroxy-2-(12-methyltridecanoyloxy)propyl] henicosanoate (PubChem CID 131802721) has the molecular formula C38H74O5 and a molecular weight of 611.01 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(12-methyltridecanoyloxy)propyl] henicosanoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-(12-methyltridecanoyloxy)propyl] henicosanoate
PubChem CID131802721
Molecular FormulaC38H74O5
Molecular Weight611.01 g/mol
Exact Mass610.55
IUPAC Name[(2S)-3-hydroxy-2-(12-methyltridecanoyloxy)propyl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C38H74O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28-31-37(40)42-34-36(33-39)43-38(41)32-29-26-23-20-19-21-24-27-30-35(2)3/h35-36,39H,4-34H2,1-3H3/t36-/m0/s1
InChIKeyUOJLMQJSTMJMNB-BHVANESWSA-N
XLogP11.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.01
LogP ≤ 511.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-3-hydroxy-2-(12-methyltridecanoyloxy)propyl] henicosanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-3-hydroxy-2-octanoyloxypropyl] 22-methyltricosanoate
CID 131802841
[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] heptadecanoate
CID 131802291
[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate
CID 131802529
[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] nonadecanoate
CID 131802370
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate
CID 131802446
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] 20-methylhenicosanoate
CID 131802579
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] 16-methylheptadecanoate
CID 131802167
[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] hexadecanoate
CID 131802352
[(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] tetradecanoate
CID 131802273
[(2S)-1-hydroxy-3-nonadecanoyloxypropan-2-yl] 18-methylnonadecanoate
CID 131802627
[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate
CID 131802831
bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate
CID 139033584

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-(12-methyltridecanoyloxy)propyl] henicosanoate?
The IUPAC name of [(2S)-3-hydroxy-2-(12-methyltridecanoyloxy)propyl] henicosanoate (CID 131802721) is [(2S)-3-hydroxy-2-(12-methyltridecanoyloxy)propyl] henicosanoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-(12-methyltridecanoyloxy)propyl] henicosanoate?
The canonical SMILES for [(2S)-3-hydroxy-2-(12-methyltridecanoyloxy)propyl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-3-hydroxy-2-(12-methyltridecanoyloxy)propyl] henicosanoate?
The InChIKey is UOJLMQJSTMJMNB-BHVANESWSA-N. The full InChI is InChI=1S/C38H74O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28-31-37(40)42-34-36(33-39)43-38(41)32-29-26-23-20-19-21-24-27-30-35(2)3/h35-36,39H,4-34H2,1-3H3/t36-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-(12-methyltridecanoyloxy)propyl] henicosanoate?
[(2S)-3-hydroxy-2-(12-methyltridecanoyloxy)propyl] henicosanoate has a molecular weight of 611.01 g/mol, XLogP of 11.42, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-(12-methyltridecanoyloxy)propyl] henicosanoate is sourced from PubChem (CID 131802721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).