3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

C16H26O8 — CID 130303359

IUPAC3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESC=CC(C)(O)CCC=C(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H18O.C6H8O7/c1-5-10(4,11)8-6-7-9(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5,7,11H,1,6,8H2,2-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeySFKKYWSLCCQVDF-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.42
Rot. Bonds9

About 3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 130303359) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is 3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID130303359
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESC=CC(C)(O)CCC=C(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H18O.C6H8O7/c1-5-10(4,11)8-6-7-9(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5,7,11H,1,6,8H2,2-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeySFKKYWSLCCQVDF-UHFFFAOYSA-N
XLogP1.42
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4E,11E)-2-hydroxytrideca-4,11-dien-1,2,3-tricarboxylate
CID 168680081
(4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylic acid
CID 168680082
2-[2-(3,7-Dimethylocta-1,6-dien-3-yloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 54176851
Hepta-1,6-diene-4,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87174997
(Z)-hex-3-en-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 90003460
2-(3,7-Dimethylocta-2,6-dienyl)-2-hydroxybutanedioic acid
CID 90707419
2-Hydroxy-6,10-dimethylundeca-5,9-diene-1,2,3-tricarboxylic acid
CID 91114582
(2E)-3,7-dimethylocta-2,6-dien-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 135312571
5-Hydroxy-4-prop-1-enylnona-2,7-diene-3,4,5-tricarboxylic acid
CID 140988601
2-Hydroxypentadec-4-ene-1,2,3-tricarboxylic acid
CID 141245689
2-hydroxypropane-1,2,3-tricarboxylic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 146502814
2-hydroxypropane-1,2,3-tricarboxylic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 158392805

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 130303359) is 3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is C=CC(C)(O)CCC=C(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is SFKKYWSLCCQVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.C6H8O7/c1-5-10(4,11)8-6-7-9(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5,7,11H,1,6,8H2,2-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 1.42, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 130303359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).