1,2,3,5-tetrahydroxypentadec-14-ene-1,2,3-tricarboxylic acid

C18H30O10 — CID 19893220

IUPAC1,2,3,5-tetrahydroxypentadec-14-ene-1,2,3-tricarboxylic acid
SMILESC=CCCCCCCCCC(O)CC(O)(C(=O)O)C(O)(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C18H30O10/c1-2-3-4-5-6-7-8-9-10-12(19)11-17(27,15(23)24)18(28,16(25)26)13(20)14(21)22/h2,12-13,19-20,27-28H,1,3-11H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyVTXOBBSYHGIENC-UHFFFAOYSA-N
MW406.43 g/mol
LogP0.12
Rot. Bonds16

About 1,2,3,5-tetrahydroxypentadec-14-ene-1,2,3-tricarboxylic acid

1,2,3,5-tetrahydroxypentadec-14-ene-1,2,3-tricarboxylic acid (PubChem CID 19893220) has the molecular formula C18H30O10 and a molecular weight of 406.43 g/mol. Its IUPAC name is 1,2,3,5-tetrahydroxypentadec-14-ene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1,2,3,5-tetrahydroxypentadec-14-ene-1,2,3-tricarboxylic acid
PubChem CID19893220
Molecular FormulaC18H30O10
Molecular Weight406.43 g/mol
Exact Mass406.18
IUPAC Name1,2,3,5-tetrahydroxypentadec-14-ene-1,2,3-tricarboxylic acid
SMILESC=CCCCCCCCCC(O)CC(O)(C(=O)O)C(O)(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C18H30O10/c1-2-3-4-5-6-7-8-9-10-12(19)11-17(27,15(23)24)18(28,16(25)26)13(20)14(21)22/h2,12-13,19-20,27-28H,1,3-11H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyVTXOBBSYHGIENC-UHFFFAOYSA-N
XLogP0.12
TPSA192.82 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 50.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,5-tetrahydroxypentadec-14-ene-1,2,3-tricarboxylic acid?
The IUPAC name of 1,2,3,5-tetrahydroxypentadec-14-ene-1,2,3-tricarboxylic acid (CID 19893220) is 1,2,3,5-tetrahydroxypentadec-14-ene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1,2,3,5-tetrahydroxypentadec-14-ene-1,2,3-tricarboxylic acid?
The canonical SMILES for 1,2,3,5-tetrahydroxypentadec-14-ene-1,2,3-tricarboxylic acid is C=CCCCCCCCCC(O)CC(O)(C(=O)O)C(O)(C(=O)O)C(O)C(=O)O.
What is the InChIKey of 1,2,3,5-tetrahydroxypentadec-14-ene-1,2,3-tricarboxylic acid?
The InChIKey is VTXOBBSYHGIENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O10/c1-2-3-4-5-6-7-8-9-10-12(19)11-17(27,15(23)24)18(28,16(25)26)13(20)14(21)22/h2,12-13,19-20,27-28H,1,3-11H2,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 1,2,3,5-tetrahydroxypentadec-14-ene-1,2,3-tricarboxylic acid?
1,2,3,5-tetrahydroxypentadec-14-ene-1,2,3-tricarboxylic acid has a molecular weight of 406.43 g/mol, XLogP of 0.12, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5-tetrahydroxypentadec-14-ene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 19893220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).