L-731128

C25H36O7 — CID 9889873

IUPAC(E)-2-hydroxy-9,11-dimethyl-14-phenyltetradec-13-ene-1,2,3-tricarboxylic acid
SMILESCC(CCCCCC(C(=O)O)C(CC(=O)O)(C(=O)O)O)CC(C)C/C=C/C1=CC=CC=C1
InChIInChI=1S/C25H36O7/c1-18(16-19(2)11-9-14-20-12-6-4-7-13-20)10-5-3-8-15-21(23(28)29)25(32,24(30)31)17-22(26)27/h4,6-7,9,12-14,18-19,21,32H,3,5,8,10-11,15-17H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/b14-9+
InChIKeyDSEOFKAKDCUIFI-NTEUORMPSA-N
MW448.50 g/mol
LogP5.30
Rot. Bonds16

About L-731128

L-731128 (PubChem CID 9889873) has the molecular formula C25H36O7 and a molecular weight of 448.50 g/mol. Its IUPAC name is (E)-2-hydroxy-9,11-dimethyl-14-phenyltetradec-13-ene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameL-731128
PubChem CID9889873
Molecular FormulaC25H36O7
Molecular Weight448.50 g/mol
Exact Mass448.25
IUPAC Name(E)-2-hydroxy-9,11-dimethyl-14-phenyltetradec-13-ene-1,2,3-tricarboxylic acid
SMILESCC(CCCCCC(C(=O)O)C(CC(=O)O)(C(=O)O)O)CC(C)C/C=C/C1=CC=CC=C1
InChIInChI=1S/C25H36O7/c1-18(16-19(2)11-9-14-20-12-6-4-7-13-20)10-5-3-8-15-21(23(28)29)25(32,24(30)31)17-22(26)27/h4,6-7,9,12-14,18-19,21,32H,3,5,8,10-11,15-17H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/b14-9+
InChIKeyDSEOFKAKDCUIFI-NTEUORMPSA-N
XLogP5.30
TPSA132.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms32
Complexity624

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of L-731128?
The IUPAC name of L-731128 (CID 9889873) is (E)-2-hydroxy-9,11-dimethyl-14-phenyltetradec-13-ene-1,2,3-tricarboxylic acid.
What is the SMILES notation for L-731128?
The canonical SMILES for L-731128 is CC(CCCCCC(C(=O)O)C(CC(=O)O)(C(=O)O)O)CC(C)C/C=C/C1=CC=CC=C1.
What is the InChIKey of L-731128?
The InChIKey is DSEOFKAKDCUIFI-NTEUORMPSA-N. The full InChI is InChI=1S/C25H36O7/c1-18(16-19(2)11-9-14-20-12-6-4-7-13-20)10-5-3-8-15-21(23(28)29)25(32,24(30)31)17-22(26)27/h4,6-7,9,12-14,18-19,21,32H,3,5,8,10-11,15-17H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/b14-9+.
What are the key properties of L-731128?
L-731128 has a molecular weight of 448.50 g/mol, XLogP of 5.30, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for L-731128 is sourced from PubChem (CID 9889873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).