(2S,6E,9S)-9-(hydroxymethyl)-2,6,10-trimethylundeca-6,10-dienoic acid

C15H26O3 — CID 163009126

IUPAC(2S,6E,9S)-9-(hydroxymethyl)-2,6,10-trimethylundeca-6,10-dienoic acid
SMILESC=C(C)[C@@H](CO)C/C=C(\C)CCC[C@H](C)C(=O)O
InChIInChI=1S/C15H26O3/c1-11(2)14(10-16)9-8-12(3)6-5-7-13(4)15(17)18/h8,13-14,16H,1,5-7,9-10H2,2-4H3,(H,17,18)/b12-8+/t13-,14+/m0/s1
InChIKeyGRLWJUVQYWFKEO-AMNUONFKSA-N
MW254.37 g/mol
LogP3.40
Rot. Bonds9

About (2S,6E,9S)-9-(hydroxymethyl)-2,6,10-trimethylundeca-6,10-dienoic acid

(2S,6E,9S)-9-(hydroxymethyl)-2,6,10-trimethylundeca-6,10-dienoic acid (PubChem CID 163009126) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (2S,6E,9S)-9-(hydroxymethyl)-2,6,10-trimethylundeca-6,10-dienoic acid.

Molecular Properties

Compound Name(2S,6E,9S)-9-(hydroxymethyl)-2,6,10-trimethylundeca-6,10-dienoic acid
PubChem CID163009126
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(2S,6E,9S)-9-(hydroxymethyl)-2,6,10-trimethylundeca-6,10-dienoic acid
SMILESC=C(C)[C@@H](CO)C/C=C(\C)CCC[C@H](C)C(=O)O
InChIInChI=1S/C15H26O3/c1-11(2)14(10-16)9-8-12(3)6-5-7-13(4)15(17)18/h8,13-14,16H,1,5-7,9-10H2,2-4H3,(H,17,18)/b12-8+/t13-,14+/m0/s1
InChIKeyGRLWJUVQYWFKEO-AMNUONFKSA-N
XLogP3.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (2S,6E,9S)-9-(hydroxymethyl)-2,6,10-trimethylundeca-6,10-dienoic acid?
The IUPAC name of (2S,6E,9S)-9-(hydroxymethyl)-2,6,10-trimethylundeca-6,10-dienoic acid (CID 163009126) is (2S,6E,9S)-9-(hydroxymethyl)-2,6,10-trimethylundeca-6,10-dienoic acid.
What is the SMILES notation for (2S,6E,9S)-9-(hydroxymethyl)-2,6,10-trimethylundeca-6,10-dienoic acid?
The canonical SMILES for (2S,6E,9S)-9-(hydroxymethyl)-2,6,10-trimethylundeca-6,10-dienoic acid is C=C(C)[C@@H](CO)C/C=C(\C)CCC[C@H](C)C(=O)O.
What is the InChIKey of (2S,6E,9S)-9-(hydroxymethyl)-2,6,10-trimethylundeca-6,10-dienoic acid?
The InChIKey is GRLWJUVQYWFKEO-AMNUONFKSA-N. The full InChI is InChI=1S/C15H26O3/c1-11(2)14(10-16)9-8-12(3)6-5-7-13(4)15(17)18/h8,13-14,16H,1,5-7,9-10H2,2-4H3,(H,17,18)/b12-8+/t13-,14+/m0/s1.
What are the key properties of (2S,6E,9S)-9-(hydroxymethyl)-2,6,10-trimethylundeca-6,10-dienoic acid?
(2S,6E,9S)-9-(hydroxymethyl)-2,6,10-trimethylundeca-6,10-dienoic acid has a molecular weight of 254.37 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6E,9S)-9-(hydroxymethyl)-2,6,10-trimethylundeca-6,10-dienoic acid is sourced from PubChem (CID 163009126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).