2-hydroxy-2-(hydroxymethyl)-5,9-dimethyldeca-4,8-dienoic acid

C13H22O4 — CID 173203965

IUPAC2-hydroxy-2-(hydroxymethyl)-5,9-dimethyldeca-4,8-dienoic acid
SMILESCC(C)=CCCC(C)=CCC(O)(CO)C(=O)O
InChIInChI=1S/C13H22O4/c1-10(2)5-4-6-11(3)7-8-13(17,9-14)12(15)16/h5,7,14,17H,4,6,8-9H2,1-3H3,(H,15,16)
InChIKeyIXOFUSYYPAPWFV-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.88
Rot. Bonds7

About 2-hydroxy-2-(hydroxymethyl)-5,9-dimethyldeca-4,8-dienoic acid

2-hydroxy-2-(hydroxymethyl)-5,9-dimethyldeca-4,8-dienoic acid (PubChem CID 173203965) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-hydroxy-2-(hydroxymethyl)-5,9-dimethyldeca-4,8-dienoic acid.

Molecular Properties

Compound Name2-hydroxy-2-(hydroxymethyl)-5,9-dimethyldeca-4,8-dienoic acid
PubChem CID173203965
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2-hydroxy-2-(hydroxymethyl)-5,9-dimethyldeca-4,8-dienoic acid
SMILESCC(C)=CCCC(C)=CCC(O)(CO)C(=O)O
InChIInChI=1S/C13H22O4/c1-10(2)5-4-6-11(3)7-8-13(17,9-14)12(15)16/h5,7,14,17H,4,6,8-9H2,1-3H3,(H,15,16)
InChIKeyIXOFUSYYPAPWFV-UHFFFAOYSA-N
XLogP1.88
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2,5,9-trimethyldeca-4,8-dien-2-ol
CID 24976055
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
(4E,8E,12E,16E,20E)-2-hydroxy-2,4,8,12,17,21,25-heptamethylhexacosa-4,8,12,16,20,24-hexaenoic acid
CID 176897325
1,1,1-trifluoro-6,10-dimethylundeca-5,9-dien-2-one
CID 72726260
2-hydroxy-7,11,15-trimethyl-2-phosphonohexadeca-6,10,14-trienoic acid
CID 54070061
acetic acid;5,9-dimethyldeca-4,8-dien-1-ol
CID 71328241
2-hydroxy-2-(4-methylpent-3-enyl)butanedioic acid
CID 18515721
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521
(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 58369785
(6E,10Z,14E)-2,6,10,14,17,17-hexamethyloctadeca-2,6,10,14-tetraene;(6Z,10E)-2,6,10,13,13-pentamethyltetradeca-2,6,10-triene;(6E)-2,6,9,9-tetramethyldeca-2,6-diene;2,5,5-trimethylhex-2-ene
CID 163844448
3-hydroxy-2,2-bis(hydroxymethyl)-8,12,16,20-tetramethylhenicosa-7,11,15,19-tetraenoic acid
CID 154445294
13-(2,6-dimethylhepta-1,5-dienyl)-13-iodo-2,6,10,16,20,24-hexamethylpentacosa-2,6,10,15,19,23-hexaene
CID 54091067

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(hydroxymethyl)-5,9-dimethyldeca-4,8-dienoic acid?
The IUPAC name of 2-hydroxy-2-(hydroxymethyl)-5,9-dimethyldeca-4,8-dienoic acid (CID 173203965) is 2-hydroxy-2-(hydroxymethyl)-5,9-dimethyldeca-4,8-dienoic acid.
What is the SMILES notation for 2-hydroxy-2-(hydroxymethyl)-5,9-dimethyldeca-4,8-dienoic acid?
The canonical SMILES for 2-hydroxy-2-(hydroxymethyl)-5,9-dimethyldeca-4,8-dienoic acid is CC(C)=CCCC(C)=CCC(O)(CO)C(=O)O.
What is the InChIKey of 2-hydroxy-2-(hydroxymethyl)-5,9-dimethyldeca-4,8-dienoic acid?
The InChIKey is IXOFUSYYPAPWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-10(2)5-4-6-11(3)7-8-13(17,9-14)12(15)16/h5,7,14,17H,4,6,8-9H2,1-3H3,(H,15,16).
What are the key properties of 2-hydroxy-2-(hydroxymethyl)-5,9-dimethyldeca-4,8-dienoic acid?
2-hydroxy-2-(hydroxymethyl)-5,9-dimethyldeca-4,8-dienoic acid has a molecular weight of 242.31 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(hydroxymethyl)-5,9-dimethyldeca-4,8-dienoic acid is sourced from PubChem (CID 173203965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).