[(3S,6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienyl] 2-phenylacetate

C23H34O3 — CID 11739851

IUPAC[(3S,6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienyl] 2-phenylacetate
SMILESCC(C)=CCC/C(C)=C/CC[C@](C)(O)CCOC(=O)Cc1ccccc1
InChIInChI=1S/C23H34O3/c1-19(2)10-8-11-20(3)12-9-15-23(4,25)16-17-26-22(24)18-21-13-6-5-7-14-21/h5-7,10,12-14,25H,8-9,11,15-18H2,1-4H3/b20-12+/t23-/m0/s1
InChIKeyARYMURCPWLICFV-AGIMELGASA-N
MW358.52 g/mol
LogP5.39
Rot. Bonds11

About [(3S,6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienyl] 2-phenylacetate

[(3S,6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienyl] 2-phenylacetate (PubChem CID 11739851) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is [(3S,6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienyl] 2-phenylacetate.

Molecular Properties

Compound Name[(3S,6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienyl] 2-phenylacetate
PubChem CID11739851
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name[(3S,6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienyl] 2-phenylacetate
SMILESCC(C)=CCC/C(C)=C/CC[C@](C)(O)CCOC(=O)Cc1ccccc1
InChIInChI=1S/C23H34O3/c1-19(2)10-8-11-20(3)12-9-15-23(4,25)16-17-26-22(24)18-21-13-6-5-7-14-21/h5-7,10,12-14,25H,8-9,11,15-18H2,1-4H3/b20-12+/t23-/m0/s1
InChIKeyARYMURCPWLICFV-AGIMELGASA-N
XLogP5.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,6R)-2,6-dimethyl-8-phenylmethoxyoct-2-ene-1,6-diol
CID 11219680
benzyl acetate;(2E)-3,7-dimethylocta-2,6-dien-1-ol
CID 67892441
2-(dimethylamino)ethyl 3-benzyl-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 70579563
(3-hydroxy-3-methyl-5-phenylpentyl) acetate
CID 14382134
(2E,6E,10E)-3,7,11-trimethyl-12-phenyldodeca-2,6,10-trien-1-ol
CID 53310712
(2E,6E)-3,7-dimethyl-8-phenylocta-2,6-dien-1-ol
CID 15380841
2-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylnaphthalene-1,4-diol
CID 71092176
[(2E)-3,7-dimethylocta-2,6-dienoxy]carbonyl-dimethyl-(2-phenylethyl)azanium bromide
CID 140987342
ethyl (4E)-2-hydroxy-5,9-dimethyl-2-phenyldeca-4,8-dienoate
CID 102457391
[(Z)-hex-3-enyl] 2-phenylacetate
CID 5367698
3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate
CID 140658272
[(2Z)-3,7-dimethylocta-2,6-dienyl] (E)-3-phenylprop-2-enoate
CID 22035471

Frequently Asked Questions

What is the IUPAC name of [(3S,6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienyl] 2-phenylacetate?
The IUPAC name of [(3S,6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienyl] 2-phenylacetate (CID 11739851) is [(3S,6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienyl] 2-phenylacetate.
What is the SMILES notation for [(3S,6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienyl] 2-phenylacetate?
The canonical SMILES for [(3S,6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienyl] 2-phenylacetate is CC(C)=CCC/C(C)=C/CC[C@](C)(O)CCOC(=O)Cc1ccccc1.
What is the InChIKey of [(3S,6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienyl] 2-phenylacetate?
The InChIKey is ARYMURCPWLICFV-AGIMELGASA-N. The full InChI is InChI=1S/C23H34O3/c1-19(2)10-8-11-20(3)12-9-15-23(4,25)16-17-26-22(24)18-21-13-6-5-7-14-21/h5-7,10,12-14,25H,8-9,11,15-18H2,1-4H3/b20-12+/t23-/m0/s1.
What are the key properties of [(3S,6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienyl] 2-phenylacetate?
[(3S,6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienyl] 2-phenylacetate has a molecular weight of 358.52 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienyl] 2-phenylacetate is sourced from PubChem (CID 11739851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).