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

C16H26O8 — CID 135312571

IUPAC(2E)-3,7-dimethylocta-2,6-dien-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(C)=CCC/C(C)=C/CO.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H18O.C6H8O7/c1-9(2)5-4-6-10(3)7-8-11;7-3(8)1-6(13,5(11)12)2-4(9)10/h5,7,11H,4,6,8H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b10-7+;
InChIKeySDZFXLFROLMSKG-HCUGZAAXSA-N
MW346.38 g/mol
LogP1.42
Rot. Bonds9

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

(2E)-3,7-dimethylocta-2,6-dien-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 135312571) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is (2E)-3,7-dimethylocta-2,6-dien-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(2E)-3,7-dimethylocta-2,6-dien-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID135312571
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name(2E)-3,7-dimethylocta-2,6-dien-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(C)=CCC/C(C)=C/CO.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H18O.C6H8O7/c1-9(2)5-4-6-10(3)7-8-11;7-3(8)1-6(13,5(11)12)2-4(9)10/h5,7,11H,4,6,8H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b10-7+;
InChIKeySDZFXLFROLMSKG-HCUGZAAXSA-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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Frequently Asked Questions

What is the IUPAC name of (2E)-3,7-dimethylocta-2,6-dien-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of (2E)-3,7-dimethylocta-2,6-dien-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 135312571) is (2E)-3,7-dimethylocta-2,6-dien-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (2E)-3,7-dimethylocta-2,6-dien-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for (2E)-3,7-dimethylocta-2,6-dien-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is CC(C)=CCC/C(C)=C/CO.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of (2E)-3,7-dimethylocta-2,6-dien-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is SDZFXLFROLMSKG-HCUGZAAXSA-N. The full InChI is InChI=1S/C10H18O.C6H8O7/c1-9(2)5-4-6-10(3)7-8-11;7-3(8)1-6(13,5(11)12)2-4(9)10/h5,7,11H,4,6,8H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b10-7+;.
What are the key properties of (2E)-3,7-dimethylocta-2,6-dien-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
(2E)-3,7-dimethylocta-2,6-dien-1-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 (2E)-3,7-dimethylocta-2,6-dien-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 135312571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).