2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid)

C41H82O8 — CID 159816438

IUPAC2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid)
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C17H34O4.2C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18;2*1-2-3-4-5-6-7-8-9-10-11-12(13)14/h16,18-19H,2-15H2,1H3;2*2-11H2,1H3,(H,13,14)
InChIKeyNLRGIUGSSQUNGK-UHFFFAOYSA-N
MW703.10 g/mol
LogP11.57
Rot. Bonds35

About 2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid)

2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid) (PubChem CID 159816438) has the molecular formula C41H82O8 and a molecular weight of 703.10 g/mol. Its IUPAC name is 2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid).

Molecular Properties

Compound Name2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid)
PubChem CID159816438
Molecular FormulaC41H82O8
Molecular Weight703.10 g/mol
Exact Mass702.60
IUPAC Name2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid)
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C17H34O4.2C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18;2*1-2-3-4-5-6-7-8-9-10-11-12(13)14/h16,18-19H,2-15H2,1H3;2*2-11H2,1H3,(H,13,14)
InChIKeyNLRGIUGSSQUNGK-UHFFFAOYSA-N
XLogP11.57
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.10
LogP ≤ 511.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid) 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

2,3-dihydroxypropyl octadecanoate;tetradecanoic acid
CID 159840935
2,3-dihydroxypropyl heptanoate;bis(heptanoic acid)
CID 87090647
decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid
CID 87710407
2,3-dihydroxypropyl hexanoate;octanoic acid
CID 174860954
bis(2,3-dihydroxypropyl) butanedioate;octanoic acid
CID 160939981
20,21-dihydroxyhenicosanoic acid;2,3-dihydroxypropyl octadecanoate
CID 160672733
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid)?
The IUPAC name of 2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid) (CID 159816438) is 2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid).
What is the SMILES notation for 2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid)?
The canonical SMILES for 2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid) is CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid)?
The InChIKey is NLRGIUGSSQUNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O4.2C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18;2*1-2-3-4-5-6-7-8-9-10-11-12(13)14/h16,18-19H,2-15H2,1H3;2*2-11H2,1H3,(H,13,14).
What are the key properties of 2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid)?
2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid) has a molecular weight of 703.10 g/mol, XLogP of 11.57, 35 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid) is sourced from PubChem (CID 159816438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).