(2Z,6Z,10R)-10-hydroxy-6-(hydroxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,11-trienoic acid

C21H34O4 — CID 163060262

IUPAC(2Z,6Z,10R)-10-hydroxy-6-(hydroxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,11-trienoic acid
SMILESC=C[C@](C)(O)CC/C=C(\CO)CC/C=C(/CCC(=C)C(C)C)C(=O)O
InChIInChI=1S/C21H34O4/c1-6-21(5,25)14-8-10-18(15-22)9-7-11-19(20(23)24)13-12-17(4)16(2)3/h6,10-11,16,22,25H,1,4,7-9,12-15H2,2-3,5H3,(H,23,24)/b18-10-,19-11-/t21-/m0/s1
InChIKeyUKRCSBUBFKITSK-NPPIUAQESA-N
MW350.50 g/mol
LogP4.41
Rot. Bonds13

About (2Z,6Z,10R)-10-hydroxy-6-(hydroxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,11-trienoic acid

(2Z,6Z,10R)-10-hydroxy-6-(hydroxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,11-trienoic acid (PubChem CID 163060262) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (2Z,6Z,10R)-10-hydroxy-6-(hydroxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,11-trienoic acid.

Molecular Properties

Compound Name(2Z,6Z,10R)-10-hydroxy-6-(hydroxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,11-trienoic acid
PubChem CID163060262
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(2Z,6Z,10R)-10-hydroxy-6-(hydroxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,11-trienoic acid
SMILESC=C[C@](C)(O)CC/C=C(\CO)CC/C=C(/CCC(=C)C(C)C)C(=O)O
InChIInChI=1S/C21H34O4/c1-6-21(5,25)14-8-10-18(15-22)9-7-11-19(20(23)24)13-12-17(4)16(2)3/h6,10-11,16,22,25H,1,4,7-9,12-15H2,2-3,5H3,(H,23,24)/b18-10-,19-11-/t21-/m0/s1
InChIKeyUKRCSBUBFKITSK-NPPIUAQESA-N
XLogP4.41
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,6Z,10R)-10-hydroxy-6-(hydroxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,11-trienoic acid?
The IUPAC name of (2Z,6Z,10R)-10-hydroxy-6-(hydroxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,11-trienoic acid (CID 163060262) is (2Z,6Z,10R)-10-hydroxy-6-(hydroxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,11-trienoic acid.
What is the SMILES notation for (2Z,6Z,10R)-10-hydroxy-6-(hydroxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,11-trienoic acid?
The canonical SMILES for (2Z,6Z,10R)-10-hydroxy-6-(hydroxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,11-trienoic acid is C=C[C@](C)(O)CC/C=C(\CO)CC/C=C(/CCC(=C)C(C)C)C(=O)O.
What is the InChIKey of (2Z,6Z,10R)-10-hydroxy-6-(hydroxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,11-trienoic acid?
The InChIKey is UKRCSBUBFKITSK-NPPIUAQESA-N. The full InChI is InChI=1S/C21H34O4/c1-6-21(5,25)14-8-10-18(15-22)9-7-11-19(20(23)24)13-12-17(4)16(2)3/h6,10-11,16,22,25H,1,4,7-9,12-15H2,2-3,5H3,(H,23,24)/b18-10-,19-11-/t21-/m0/s1.
What are the key properties of (2Z,6Z,10R)-10-hydroxy-6-(hydroxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,11-trienoic acid?
(2Z,6Z,10R)-10-hydroxy-6-(hydroxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,11-trienoic acid has a molecular weight of 350.50 g/mol, XLogP of 4.41, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6Z,10R)-10-hydroxy-6-(hydroxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,11-trienoic acid is sourced from PubChem (CID 163060262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).