[4-hydroxy-3-methyl-2-[(E)-2,4,5-trimethylhex-3-en-2-yl]naphthalen-1-yl] 3-methyl-4-oxobutanoate

C25H32O4 — CID 170607523

IUPAC[4-hydroxy-3-methyl-2-[(E)-2,4,5-trimethylhex-3-en-2-yl]naphthalen-1-yl] 3-methyl-4-oxobutanoate
SMILESC/C(=C\C(C)(C)c1c(C)c(O)c2ccccc2c1OC(=O)CC(C)C=O)C(C)C
InChIInChI=1S/C25H32O4/c1-15(2)17(4)13-25(6,7)22-18(5)23(28)19-10-8-9-11-20(19)24(22)29-21(27)12-16(3)14-26/h8-11,13-16,28H,12H2,1-7H3/b17-13+
InChIKeyNUJSBVJDVPJWNX-GHRIWEEISA-N
MW396.53 g/mol
LogP5.86
Rot. Bonds7

About [4-hydroxy-3-methyl-2-[(E)-2,4,5-trimethylhex-3-en-2-yl]naphthalen-1-yl] 3-methyl-4-oxobutanoate

[4-hydroxy-3-methyl-2-[(E)-2,4,5-trimethylhex-3-en-2-yl]naphthalen-1-yl] 3-methyl-4-oxobutanoate (PubChem CID 170607523) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is [4-hydroxy-3-methyl-2-[(E)-2,4,5-trimethylhex-3-en-2-yl]naphthalen-1-yl] 3-methyl-4-oxobutanoate.

Molecular Properties

Compound Name[4-hydroxy-3-methyl-2-[(E)-2,4,5-trimethylhex-3-en-2-yl]naphthalen-1-yl] 3-methyl-4-oxobutanoate
PubChem CID170607523
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name[4-hydroxy-3-methyl-2-[(E)-2,4,5-trimethylhex-3-en-2-yl]naphthalen-1-yl] 3-methyl-4-oxobutanoate
SMILESC/C(=C\C(C)(C)c1c(C)c(O)c2ccccc2c1OC(=O)CC(C)C=O)C(C)C
InChIInChI=1S/C25H32O4/c1-15(2)17(4)13-25(6,7)22-18(5)23(28)19-10-8-9-11-20(19)24(22)29-21(27)12-16(3)14-26/h8-11,13-16,28H,12H2,1-7H3/b17-13+
InChIKeyNUJSBVJDVPJWNX-GHRIWEEISA-N
XLogP5.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(E)-4-(dimethylamino)-2-methylpent-3-en-2-yl]-4-hydroxy-3-methylnaphthalen-1-yl] acetate
CID 164565105
[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] acetate
CID 164565131
[4-[4-acetyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl]oxycarbonyloxy-2-methyl-3-[(E)-2,5,6-trimethylhept-4-en-2-yl]naphthalen-1-yl] acetate
CID 167151290
[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] 4-[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl]-4-hydroxybutanoate
CID 168968687
(4-hydroxy-3-methyl-2-propoxynaphthalen-1-yl) propanoate
CID 19873000
(4-hydroxy-2-methoxy-3-methylnaphthalen-1-yl) acetate
CID 19873003
acetic acid;phenanthrene-9,10-diol
CID 71435568
[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]-4a,5-dihydronaphthalen-1-yl] 4-[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl]oxy-4-hydroxybutanoate
CID 164565115
(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate
CID 4077745
[4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] 2-(dimethylamino)acetate
CID 10414847
(10-methoxyanthracen-9-yl) 2-methyl-4-oxopentanoate
CID 153455253
(E)-2,4-dimethyl-5-phenylpent-4-enal
CID 58390606

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-methyl-2-[(E)-2,4,5-trimethylhex-3-en-2-yl]naphthalen-1-yl] 3-methyl-4-oxobutanoate?
The IUPAC name of [4-hydroxy-3-methyl-2-[(E)-2,4,5-trimethylhex-3-en-2-yl]naphthalen-1-yl] 3-methyl-4-oxobutanoate (CID 170607523) is [4-hydroxy-3-methyl-2-[(E)-2,4,5-trimethylhex-3-en-2-yl]naphthalen-1-yl] 3-methyl-4-oxobutanoate.
What is the SMILES notation for [4-hydroxy-3-methyl-2-[(E)-2,4,5-trimethylhex-3-en-2-yl]naphthalen-1-yl] 3-methyl-4-oxobutanoate?
The canonical SMILES for [4-hydroxy-3-methyl-2-[(E)-2,4,5-trimethylhex-3-en-2-yl]naphthalen-1-yl] 3-methyl-4-oxobutanoate is C/C(=C\C(C)(C)c1c(C)c(O)c2ccccc2c1OC(=O)CC(C)C=O)C(C)C.
What is the InChIKey of [4-hydroxy-3-methyl-2-[(E)-2,4,5-trimethylhex-3-en-2-yl]naphthalen-1-yl] 3-methyl-4-oxobutanoate?
The InChIKey is NUJSBVJDVPJWNX-GHRIWEEISA-N. The full InChI is InChI=1S/C25H32O4/c1-15(2)17(4)13-25(6,7)22-18(5)23(28)19-10-8-9-11-20(19)24(22)29-21(27)12-16(3)14-26/h8-11,13-16,28H,12H2,1-7H3/b17-13+.
What are the key properties of [4-hydroxy-3-methyl-2-[(E)-2,4,5-trimethylhex-3-en-2-yl]naphthalen-1-yl] 3-methyl-4-oxobutanoate?
[4-hydroxy-3-methyl-2-[(E)-2,4,5-trimethylhex-3-en-2-yl]naphthalen-1-yl] 3-methyl-4-oxobutanoate has a molecular weight of 396.53 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-methyl-2-[(E)-2,4,5-trimethylhex-3-en-2-yl]naphthalen-1-yl] 3-methyl-4-oxobutanoate is sourced from PubChem (CID 170607523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).