2,3-di(tetradeca-10,12-diynoyloxy)propanoic acid

C31H42O6 — CID 20576095

IUPAC2,3-di(tetradeca-10,12-diynoyloxy)propanoic acid
SMILESCC#CC#CCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCC#CC#CC)C(=O)O
InChIInChI=1S/C31H42O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(32)36-27-28(31(34)35)37-30(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h28H,11-27H2,1-2H3,(H,34,35)
InChIKeyJBKQNRMVTXKJQN-UHFFFAOYSA-N
MW510.67 g/mol
LogP5.82
Rot. Bonds20

About 2,3-di(tetradeca-10,12-diynoyloxy)propanoic acid

2,3-di(tetradeca-10,12-diynoyloxy)propanoic acid (PubChem CID 20576095) has the molecular formula C31H42O6 and a molecular weight of 510.67 g/mol. Its IUPAC name is 2,3-di(tetradeca-10,12-diynoyloxy)propanoic acid.

Molecular Properties

Compound Name2,3-di(tetradeca-10,12-diynoyloxy)propanoic acid
PubChem CID20576095
Molecular FormulaC31H42O6
Molecular Weight510.67 g/mol
Exact Mass510.30
IUPAC Name2,3-di(tetradeca-10,12-diynoyloxy)propanoic acid
SMILESCC#CC#CCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCC#CC#CC)C(=O)O
InChIInChI=1S/C31H42O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(32)36-27-28(31(34)35)37-30(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h28H,11-27H2,1-2H3,(H,34,35)
InChIKeyJBKQNRMVTXKJQN-UHFFFAOYSA-N
XLogP5.82
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-di(hexadeca-7,9-diynoyloxy)propyl hexadeca-7,9-diynoate
CID 91523077
2,3-di(octadeca-8,10-diynoyloxy)propyl octadeca-8,10-diynoate
CID 24891282
bis(hepta-3,5-diynyl) hexanedioate
CID 102451688
dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate
CID 91139950
[(2R)-3-[hydroxy(propoxy)phosphoryl]oxy-2-tricosa-10,12-diynoyloxypropyl] tricosa-10,12-diynoate
CID 118700455
3-octadec-6-ynoyloxy-2-phenylpropanoic acid
CID 168994956
(2-hydroxy-3-phosphonooxypropyl) octadeca-10,12-diynoate
CID 54505839
2-methoxyethyl tricosa-10,12-diynoate
CID 154199637
2-pentacosanoyloxybutanoic acid
CID 138267114
[(2R)-2,3-di(tricosa-10,12-diynoyloxy)propyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate
CID 177468284
heptacosa-10,12,17-triynedioic acid
CID 4107670
2-pentadecanoyloxytetradecanoic acid
CID 133048599

Frequently Asked Questions

What is the IUPAC name of 2,3-di(tetradeca-10,12-diynoyloxy)propanoic acid?
The IUPAC name of 2,3-di(tetradeca-10,12-diynoyloxy)propanoic acid (CID 20576095) is 2,3-di(tetradeca-10,12-diynoyloxy)propanoic acid.
What is the SMILES notation for 2,3-di(tetradeca-10,12-diynoyloxy)propanoic acid?
The canonical SMILES for 2,3-di(tetradeca-10,12-diynoyloxy)propanoic acid is CC#CC#CCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCC#CC#CC)C(=O)O.
What is the InChIKey of 2,3-di(tetradeca-10,12-diynoyloxy)propanoic acid?
The InChIKey is JBKQNRMVTXKJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(32)36-27-28(31(34)35)37-30(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h28H,11-27H2,1-2H3,(H,34,35).
What are the key properties of 2,3-di(tetradeca-10,12-diynoyloxy)propanoic acid?
2,3-di(tetradeca-10,12-diynoyloxy)propanoic acid has a molecular weight of 510.67 g/mol, XLogP of 5.82, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(tetradeca-10,12-diynoyloxy)propanoic acid is sourced from PubChem (CID 20576095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).