[(3R,5S,6E)-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl] 3-methylbutanoate

C20H34O3 — CID 162958187

IUPAC[(3R,5S,6E)-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl] 3-methylbutanoate
SMILESC=C[C@](C)(O)C[C@@H](/C=C(\C)CCC=C(C)C)OC(=O)CC(C)C
InChIInChI=1S/C20H34O3/c1-8-20(7,22)14-18(23-19(21)12-16(4)5)13-17(6)11-9-10-15(2)3/h8,10,13,16,18,22H,1,9,11-12,14H2,2-7H3/b17-13+/t18-,20+/m1/s1
InChIKeyZRAJVUKKOQZPOA-YFFARGKUSA-N
MW322.49 g/mol
LogP4.96
Rot. Bonds10

About [(3R,5S,6E)-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl] 3-methylbutanoate

[(3R,5S,6E)-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl] 3-methylbutanoate (PubChem CID 162958187) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is [(3R,5S,6E)-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(3R,5S,6E)-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl] 3-methylbutanoate
PubChem CID162958187
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name[(3R,5S,6E)-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl] 3-methylbutanoate
SMILESC=C[C@](C)(O)C[C@@H](/C=C(\C)CCC=C(C)C)OC(=O)CC(C)C
InChIInChI=1S/C20H34O3/c1-8-20(7,22)14-18(23-19(21)12-16(4)5)13-17(6)11-9-10-15(2)3/h8,10,13,16,18,22H,1,9,11-12,14H2,2-7H3/b17-13+/t18-,20+/m1/s1
InChIKeyZRAJVUKKOQZPOA-YFFARGKUSA-N
XLogP4.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(3R,5S,6E)-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl] 3-methylbutanoate?
The IUPAC name of [(3R,5S,6E)-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl] 3-methylbutanoate (CID 162958187) is [(3R,5S,6E)-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl] 3-methylbutanoate.
What is the SMILES notation for [(3R,5S,6E)-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl] 3-methylbutanoate?
The canonical SMILES for [(3R,5S,6E)-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl] 3-methylbutanoate is C=C[C@](C)(O)C[C@@H](/C=C(\C)CCC=C(C)C)OC(=O)CC(C)C.
What is the InChIKey of [(3R,5S,6E)-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl] 3-methylbutanoate?
The InChIKey is ZRAJVUKKOQZPOA-YFFARGKUSA-N. The full InChI is InChI=1S/C20H34O3/c1-8-20(7,22)14-18(23-19(21)12-16(4)5)13-17(6)11-9-10-15(2)3/h8,10,13,16,18,22H,1,9,11-12,14H2,2-7H3/b17-13+/t18-,20+/m1/s1.
What are the key properties of [(3R,5S,6E)-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl] 3-methylbutanoate?
[(3R,5S,6E)-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl] 3-methylbutanoate has a molecular weight of 322.49 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6E)-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl] 3-methylbutanoate is sourced from PubChem (CID 162958187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).