(E,4S)-4-hydroxy-2,2,8-trimethyl-8-phenylmethoxynon-6-en-3-one

C19H28O3 — CID 155691972

IUPAC(E,4S)-4-hydroxy-2,2,8-trimethyl-8-phenylmethoxynon-6-en-3-one
SMILESCC(C)(/C=C/C[C@H](O)C(=O)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C19H28O3/c1-18(2,3)17(21)16(20)12-9-13-19(4,5)22-14-15-10-7-6-8-11-15/h6-11,13,16,20H,12,14H2,1-5H3/b13-9+/t16-/m0/s1
InChIKeyUVLMGBJBBYBEPS-WQMJKPAKSA-N
MW304.43 g/mol
LogP3.90
Rot. Bonds7

About (E,4S)-4-hydroxy-2,2,8-trimethyl-8-phenylmethoxynon-6-en-3-one

(E,4S)-4-hydroxy-2,2,8-trimethyl-8-phenylmethoxynon-6-en-3-one (PubChem CID 155691972) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (E,4S)-4-hydroxy-2,2,8-trimethyl-8-phenylmethoxynon-6-en-3-one.

Molecular Properties

Compound Name(E,4S)-4-hydroxy-2,2,8-trimethyl-8-phenylmethoxynon-6-en-3-one
PubChem CID155691972
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(E,4S)-4-hydroxy-2,2,8-trimethyl-8-phenylmethoxynon-6-en-3-one
SMILESCC(C)(/C=C/C[C@H](O)C(=O)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C19H28O3/c1-18(2,3)17(21)16(20)12-9-13-19(4,5)22-14-15-10-7-6-8-11-15/h6-11,13,16,20H,12,14H2,1-5H3/b13-9+/t16-/m0/s1
InChIKeyUVLMGBJBBYBEPS-WQMJKPAKSA-N
XLogP3.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.90
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

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2-amino-4,4-dimethyl-1-phenylmethoxypentan-3-one
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(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-phenylmethoxyhexanal
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benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
2-bromo-3-methyl-3-phenylmethoxybutanoic acid
CID 129074020
2-phenylmethoxy-2-propan-2-ylpropanedioic acid
CID 21275279
2-methyl-2-phenylmethoxybutanoic acid
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1-fluoro-3-methyl-3-phenylmethoxybutan-2-ol
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CID 175303935

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-hydroxy-2,2,8-trimethyl-8-phenylmethoxynon-6-en-3-one?
The IUPAC name of (E,4S)-4-hydroxy-2,2,8-trimethyl-8-phenylmethoxynon-6-en-3-one (CID 155691972) is (E,4S)-4-hydroxy-2,2,8-trimethyl-8-phenylmethoxynon-6-en-3-one.
What is the SMILES notation for (E,4S)-4-hydroxy-2,2,8-trimethyl-8-phenylmethoxynon-6-en-3-one?
The canonical SMILES for (E,4S)-4-hydroxy-2,2,8-trimethyl-8-phenylmethoxynon-6-en-3-one is CC(C)(/C=C/C[C@H](O)C(=O)C(C)(C)C)OCc1ccccc1.
What is the InChIKey of (E,4S)-4-hydroxy-2,2,8-trimethyl-8-phenylmethoxynon-6-en-3-one?
The InChIKey is UVLMGBJBBYBEPS-WQMJKPAKSA-N. The full InChI is InChI=1S/C19H28O3/c1-18(2,3)17(21)16(20)12-9-13-19(4,5)22-14-15-10-7-6-8-11-15/h6-11,13,16,20H,12,14H2,1-5H3/b13-9+/t16-/m0/s1.
What are the key properties of (E,4S)-4-hydroxy-2,2,8-trimethyl-8-phenylmethoxynon-6-en-3-one?
(E,4S)-4-hydroxy-2,2,8-trimethyl-8-phenylmethoxynon-6-en-3-one has a molecular weight of 304.43 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-hydroxy-2,2,8-trimethyl-8-phenylmethoxynon-6-en-3-one is sourced from PubChem (CID 155691972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).