3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;bis(octadeca-9,12-dienoic acid)

C41H74O8 — CID 158450514

IUPAC3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;bis(octadeca-9,12-dienoic acid)
SMILESCC(CO)(CO)C(=O)O.CCCCCC=CCC=CCCCCCCCC(=O)O.CCCCCC=CCC=CCCCCCCCC(=O)O
InChIInChI=1S/2C18H32O2.C5H10O4/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-5(2-6,3-7)4(8)9/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);6-7H,2-3H2,1H3,(H,8,9)
InChIKeyHDXQZSAVSZPGIF-UHFFFAOYSA-N
MW695.03 g/mol
LogP10.83
Rot. Bonds31

About 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;bis(octadeca-9,12-dienoic acid)

3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;bis(octadeca-9,12-dienoic acid) (PubChem CID 158450514) has the molecular formula C41H74O8 and a molecular weight of 695.03 g/mol. Its IUPAC name is 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;bis(octadeca-9,12-dienoic acid).

Molecular Properties

Compound Name3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;bis(octadeca-9,12-dienoic acid)
PubChem CID158450514
Molecular FormulaC41H74O8
Molecular Weight695.03 g/mol
Exact Mass694.54
IUPAC Name3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;bis(octadeca-9,12-dienoic acid)
SMILESCC(CO)(CO)C(=O)O.CCCCCC=CCC=CCCCCCCCC(=O)O.CCCCCC=CCC=CCCCCCCCC(=O)O
InChIInChI=1S/2C18H32O2.C5H10O4/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-5(2-6,3-7)4(8)9/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);6-7H,2-3H2,1H3,(H,8,9)
InChIKeyHDXQZSAVSZPGIF-UHFFFAOYSA-N
XLogP10.83
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.03
LogP ≤ 510.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
heptacosa-14,17-dienoic acid
CID 169276989
octacosa-10,13,16-trienoic acid
CID 169277248
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
CID 14647994
(23Z,26Z)-tetratriaconta-23,26-dienoic acid
CID 165284032
(10E,13E)-nonadeca-10,13-dienoic acid
CID 5312516
triaconta-18,21-dienoic acid
CID 169276961
octacosa-15,18-dienoic acid
CID 169277492
(7Z)-docosa-7,10,13,16-tetraenoic acid
CID 87131782
(7Z,13Z,16Z)-docosa-7,13,16-trienoic acid
CID 52922002
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoic acid
CID 52921800

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;bis(octadeca-9,12-dienoic acid)?
The IUPAC name of 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;bis(octadeca-9,12-dienoic acid) (CID 158450514) is 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;bis(octadeca-9,12-dienoic acid).
What is the SMILES notation for 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;bis(octadeca-9,12-dienoic acid)?
The canonical SMILES for 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;bis(octadeca-9,12-dienoic acid) is CC(CO)(CO)C(=O)O.CCCCCC=CCC=CCCCCCCCC(=O)O.CCCCCC=CCC=CCCCCCCCC(=O)O.
What is the InChIKey of 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;bis(octadeca-9,12-dienoic acid)?
The InChIKey is HDXQZSAVSZPGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H32O2.C5H10O4/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-5(2-6,3-7)4(8)9/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);6-7H,2-3H2,1H3,(H,8,9).
What are the key properties of 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;bis(octadeca-9,12-dienoic acid)?
3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;bis(octadeca-9,12-dienoic acid) has a molecular weight of 695.03 g/mol, XLogP of 10.83, 31 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;bis(octadeca-9,12-dienoic acid) is sourced from PubChem (CID 158450514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).