[2-[(E)-4-(dimethylamino)-2-methylpent-3-en-2-yl]-4-hydroxy-3-methylnaphthalen-1-yl] acetate

C21H27NO3 — CID 164565105

IUPAC[2-[(E)-4-(dimethylamino)-2-methylpent-3-en-2-yl]-4-hydroxy-3-methylnaphthalen-1-yl] acetate
SMILESCC(=O)Oc1c(C(C)(C)/C=C(\C)N(C)C)c(C)c(O)c2ccccc12
InChIInChI=1S/C21H27NO3/c1-13(22(6)7)12-21(4,5)18-14(2)19(24)16-10-8-9-11-17(16)20(18)25-15(3)23/h8-12,24H,1-7H3/b13-12+
InChIKeyLMCCYHLTTCGSBP-OUKQBFOZSA-N
MW341.45 g/mol
LogP4.52
Rot. Bonds4

About [2-[(E)-4-(dimethylamino)-2-methylpent-3-en-2-yl]-4-hydroxy-3-methylnaphthalen-1-yl] acetate

[2-[(E)-4-(dimethylamino)-2-methylpent-3-en-2-yl]-4-hydroxy-3-methylnaphthalen-1-yl] acetate (PubChem CID 164565105) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is [2-[(E)-4-(dimethylamino)-2-methylpent-3-en-2-yl]-4-hydroxy-3-methylnaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[2-[(E)-4-(dimethylamino)-2-methylpent-3-en-2-yl]-4-hydroxy-3-methylnaphthalen-1-yl] acetate
PubChem CID164565105
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name[2-[(E)-4-(dimethylamino)-2-methylpent-3-en-2-yl]-4-hydroxy-3-methylnaphthalen-1-yl] acetate
SMILESCC(=O)Oc1c(C(C)(C)/C=C(\C)N(C)C)c(C)c(O)c2ccccc12
InChIInChI=1S/C21H27NO3/c1-13(22(6)7)12-21(4,5)18-14(2)19(24)16-10-8-9-11-17(16)20(18)25-15(3)23/h8-12,24H,1-7H3/b13-12+
InChIKeyLMCCYHLTTCGSBP-OUKQBFOZSA-N
XLogP4.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] acetate
CID 164565131
[4-hydroxy-3-methyl-2-[(E)-2,4,5-trimethylhex-3-en-2-yl]naphthalen-1-yl] 3-methyl-4-oxobutanoate
CID 170607523
(4-hydroxy-2-methoxy-3-methylnaphthalen-1-yl) acetate
CID 19873003
(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate
CID 4077745
[4-hydroxy-2-methyl-3-(3-methylbut-2-enoyl)naphthalen-1-yl] acetate
CID 24974550
[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-[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
[3-(2-methylbut-3-en-2-yl)-2-oxochromen-4-yl] acetate
CID 13090082
(2,6-dihydroxyphenyl) acetate
CID 19910305
ethyl 2-[1,4-diacetyloxy-3-(3,5-ditert-butyl-4-hydroxyphenyl)naphthalen-2-yl]sulfanylacetate
CID 98127585
[4-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] acetate
CID 130404620
(2,3-dihydroxynaphthalen-1-yl) acetate
CID 154088408

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-4-(dimethylamino)-2-methylpent-3-en-2-yl]-4-hydroxy-3-methylnaphthalen-1-yl] acetate?
The IUPAC name of [2-[(E)-4-(dimethylamino)-2-methylpent-3-en-2-yl]-4-hydroxy-3-methylnaphthalen-1-yl] acetate (CID 164565105) is [2-[(E)-4-(dimethylamino)-2-methylpent-3-en-2-yl]-4-hydroxy-3-methylnaphthalen-1-yl] acetate.
What is the SMILES notation for [2-[(E)-4-(dimethylamino)-2-methylpent-3-en-2-yl]-4-hydroxy-3-methylnaphthalen-1-yl] acetate?
The canonical SMILES for [2-[(E)-4-(dimethylamino)-2-methylpent-3-en-2-yl]-4-hydroxy-3-methylnaphthalen-1-yl] acetate is CC(=O)Oc1c(C(C)(C)/C=C(\C)N(C)C)c(C)c(O)c2ccccc12.
What is the InChIKey of [2-[(E)-4-(dimethylamino)-2-methylpent-3-en-2-yl]-4-hydroxy-3-methylnaphthalen-1-yl] acetate?
The InChIKey is LMCCYHLTTCGSBP-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H27NO3/c1-13(22(6)7)12-21(4,5)18-14(2)19(24)16-10-8-9-11-17(16)20(18)25-15(3)23/h8-12,24H,1-7H3/b13-12+.
What are the key properties of [2-[(E)-4-(dimethylamino)-2-methylpent-3-en-2-yl]-4-hydroxy-3-methylnaphthalen-1-yl] acetate?
[2-[(E)-4-(dimethylamino)-2-methylpent-3-en-2-yl]-4-hydroxy-3-methylnaphthalen-1-yl] acetate has a molecular weight of 341.45 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-4-(dimethylamino)-2-methylpent-3-en-2-yl]-4-hydroxy-3-methylnaphthalen-1-yl] acetate is sourced from PubChem (CID 164565105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).