[(2Z,6S)-6-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,7-dienyl] 3-hydroxy-3-methylbutanoate

C20H34O4 — CID 162904975

IUPAC[(2Z,6S)-6-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,7-dienyl] 3-hydroxy-3-methylbutanoate
SMILESC=C[C@@](C)(O)CC/C=C(/CCC=C(C)C)COC(=O)CC(C)(C)O
InChIInChI=1S/C20H34O4/c1-7-20(6,23)13-9-12-17(11-8-10-16(2)3)15-24-18(21)14-19(4,5)22/h7,10,12,22-23H,1,8-9,11,13-15H2,2-6H3/b17-12-/t20-/m1/s1
InChIKeyAKCWKACKPGSALW-MJLBXUHQSA-N
MW338.49 g/mol
LogP4.08
Rot. Bonds11

About [(2Z,6S)-6-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,7-dienyl] 3-hydroxy-3-methylbutanoate

[(2Z,6S)-6-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,7-dienyl] 3-hydroxy-3-methylbutanoate (PubChem CID 162904975) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is [(2Z,6S)-6-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,7-dienyl] 3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Name[(2Z,6S)-6-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,7-dienyl] 3-hydroxy-3-methylbutanoate
PubChem CID162904975
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name[(2Z,6S)-6-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,7-dienyl] 3-hydroxy-3-methylbutanoate
SMILESC=C[C@@](C)(O)CC/C=C(/CCC=C(C)C)COC(=O)CC(C)(C)O
InChIInChI=1S/C20H34O4/c1-7-20(6,23)13-9-12-17(11-8-10-16(2)3)15-24-18(21)14-19(4,5)22/h7,10,12,22-23H,1,8-9,11,13-15H2,2-6H3/b17-12-/t20-/m1/s1
InChIKeyAKCWKACKPGSALW-MJLBXUHQSA-N
XLogP4.08
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [(2Z,6S)-6-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,7-dienyl] 3-hydroxy-3-methylbutanoate?
The IUPAC name of [(2Z,6S)-6-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,7-dienyl] 3-hydroxy-3-methylbutanoate (CID 162904975) is [(2Z,6S)-6-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,7-dienyl] 3-hydroxy-3-methylbutanoate.
What is the SMILES notation for [(2Z,6S)-6-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,7-dienyl] 3-hydroxy-3-methylbutanoate?
The canonical SMILES for [(2Z,6S)-6-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,7-dienyl] 3-hydroxy-3-methylbutanoate is C=C[C@@](C)(O)CC/C=C(/CCC=C(C)C)COC(=O)CC(C)(C)O.
What is the InChIKey of [(2Z,6S)-6-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,7-dienyl] 3-hydroxy-3-methylbutanoate?
The InChIKey is AKCWKACKPGSALW-MJLBXUHQSA-N. The full InChI is InChI=1S/C20H34O4/c1-7-20(6,23)13-9-12-17(11-8-10-16(2)3)15-24-18(21)14-19(4,5)22/h7,10,12,22-23H,1,8-9,11,13-15H2,2-6H3/b17-12-/t20-/m1/s1.
What are the key properties of [(2Z,6S)-6-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,7-dienyl] 3-hydroxy-3-methylbutanoate?
[(2Z,6S)-6-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,7-dienyl] 3-hydroxy-3-methylbutanoate has a molecular weight of 338.49 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,6S)-6-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,7-dienyl] 3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 162904975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).