(4Z,6E)-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienoic acid

C13H22O4 — CID 152753653

IUPAC(4Z,6E)-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienoic acid
SMILESCCC(C)/C=C(C)/C=C\C(O)C(C)(O)C(=O)O
InChIInChI=1S/C13H22O4/c1-5-9(2)8-10(3)6-7-11(14)13(4,17)12(15)16/h6-9,11,14,17H,5H2,1-4H3,(H,15,16)/b7-6-,10-8+
InChIKeyAACNMPOKRSDMSB-VAAURPRASA-N
MW242.31 g/mol
LogP1.73
Rot. Bonds6

About (4Z,6E)-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienoic acid

(4Z,6E)-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienoic acid (PubChem CID 152753653) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (4Z,6E)-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienoic acid.

Molecular Properties

Compound Name(4Z,6E)-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienoic acid
PubChem CID152753653
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(4Z,6E)-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienoic acid
SMILESCCC(C)/C=C(C)/C=C\C(O)C(C)(O)C(=O)O
InChIInChI=1S/C13H22O4/c1-5-9(2)8-10(3)6-7-11(14)13(4,17)12(15)16/h6-9,11,14,17H,5H2,1-4H3,(H,15,16)/b7-6-,10-8+
InChIKeyAACNMPOKRSDMSB-VAAURPRASA-N
XLogP1.73
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienoic acid?
The IUPAC name of (4Z,6E)-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienoic acid (CID 152753653) is (4Z,6E)-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienoic acid.
What is the SMILES notation for (4Z,6E)-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienoic acid?
The canonical SMILES for (4Z,6E)-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienoic acid is CCC(C)/C=C(C)/C=C\C(O)C(C)(O)C(=O)O.
What is the InChIKey of (4Z,6E)-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienoic acid?
The InChIKey is AACNMPOKRSDMSB-VAAURPRASA-N. The full InChI is InChI=1S/C13H22O4/c1-5-9(2)8-10(3)6-7-11(14)13(4,17)12(15)16/h6-9,11,14,17H,5H2,1-4H3,(H,15,16)/b7-6-,10-8+.
What are the key properties of (4Z,6E)-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienoic acid?
(4Z,6E)-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienoic acid has a molecular weight of 242.31 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienoic acid is sourced from PubChem (CID 152753653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).