[1-(5-methyloctanoyloxy)-3-(7-methyloctanoyloxy)propan-2-yl] dodecanoate

C33H62O6 — CID 89417180

IUPAC[1-(5-methyloctanoyloxy)-3-(7-methyloctanoyloxy)propan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC(C)C)COC(=O)CCCC(C)CCC
InChIInChI=1S/C33H62O6/c1-6-8-9-10-11-12-13-14-17-24-33(36)39-30(26-37-31(34)23-18-15-16-21-28(3)4)27-38-32(35)25-19-22-29(5)20-7-2/h28-30H,6-27H2,1-5H3
InChIKeyPVBXZVUDYPNUSN-UHFFFAOYSA-N
MW554.85 g/mol
LogP9.12
Rot. Bonds27

About [1-(5-methyloctanoyloxy)-3-(7-methyloctanoyloxy)propan-2-yl] dodecanoate

[1-(5-methyloctanoyloxy)-3-(7-methyloctanoyloxy)propan-2-yl] dodecanoate (PubChem CID 89417180) has the molecular formula C33H62O6 and a molecular weight of 554.85 g/mol. Its IUPAC name is [1-(5-methyloctanoyloxy)-3-(7-methyloctanoyloxy)propan-2-yl] dodecanoate.

Molecular Properties

Compound Name[1-(5-methyloctanoyloxy)-3-(7-methyloctanoyloxy)propan-2-yl] dodecanoate
PubChem CID89417180
Molecular FormulaC33H62O6
Molecular Weight554.85 g/mol
Exact Mass554.45
IUPAC Name[1-(5-methyloctanoyloxy)-3-(7-methyloctanoyloxy)propan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC(C)C)COC(=O)CCCC(C)CCC
InChIInChI=1S/C33H62O6/c1-6-8-9-10-11-12-13-14-17-24-33(36)39-30(26-37-31(34)23-18-15-16-21-28(3)4)27-38-32(35)25-19-22-29(5)20-7-2/h28-30H,6-27H2,1-5H3
InChIKeyPVBXZVUDYPNUSN-UHFFFAOYSA-N
XLogP9.12
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.85
LogP ≤ 59.12
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'}

Analyze [1-(5-methyloctanoyloxy)-3-(7-methyloctanoyloxy)propan-2-yl] dodecanoate 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)-1-(11-methyldodecanoyloxy)-3-tetradecanoyloxypropan-2-yl] henicosanoate
CID 131808685
[(2R)-2-(16-methylheptadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] docosanoate
CID 131810658
[(2S)-2-(18-methylnonadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] henicosanoate
CID 131774277
[(2R)-1-(16-methylheptadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 18-methylnonadecanoate
CID 131817136
[(2R)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] 22-methyltricosanoate
CID 131776489
[(2S)-3-decanoyloxy-2-tetradecanoyloxypropyl] 16-methylheptadecanoate
CID 131779126
[(2R)-1-(19-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propan-2-yl] henicosanoate
CID 131773317
[(2R)-1-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propan-2-yl] icosanoate
CID 131810931
[(2S)-2,3-bis(12-methyltridecanoyloxy)propyl] heptadecanoate
CID 131813996
[(2S)-1-decanoyloxy-3-(11-methyldodecanoyloxy)propan-2-yl] heptadecanoate
CID 131778454
[(2S)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] 13-methyltetradecanoate
CID 131779448
[(2R)-3-hexadecanoyloxy-2-(16-methylheptadecanoyloxy)propyl] 19-methylicosanoate
CID 131775008

Frequently Asked Questions

What is the IUPAC name of [1-(5-methyloctanoyloxy)-3-(7-methyloctanoyloxy)propan-2-yl] dodecanoate?
The IUPAC name of [1-(5-methyloctanoyloxy)-3-(7-methyloctanoyloxy)propan-2-yl] dodecanoate (CID 89417180) is [1-(5-methyloctanoyloxy)-3-(7-methyloctanoyloxy)propan-2-yl] dodecanoate.
What is the SMILES notation for [1-(5-methyloctanoyloxy)-3-(7-methyloctanoyloxy)propan-2-yl] dodecanoate?
The canonical SMILES for [1-(5-methyloctanoyloxy)-3-(7-methyloctanoyloxy)propan-2-yl] dodecanoate is CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC(C)C)COC(=O)CCCC(C)CCC.
What is the InChIKey of [1-(5-methyloctanoyloxy)-3-(7-methyloctanoyloxy)propan-2-yl] dodecanoate?
The InChIKey is PVBXZVUDYPNUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62O6/c1-6-8-9-10-11-12-13-14-17-24-33(36)39-30(26-37-31(34)23-18-15-16-21-28(3)4)27-38-32(35)25-19-22-29(5)20-7-2/h28-30H,6-27H2,1-5H3.
What are the key properties of [1-(5-methyloctanoyloxy)-3-(7-methyloctanoyloxy)propan-2-yl] dodecanoate?
[1-(5-methyloctanoyloxy)-3-(7-methyloctanoyloxy)propan-2-yl] dodecanoate has a molecular weight of 554.85 g/mol, XLogP of 9.12, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-methyloctanoyloxy)-3-(7-methyloctanoyloxy)propan-2-yl] dodecanoate is sourced from PubChem (CID 89417180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).