ethane;(4-ethylphenyl) 8-ethyl-8-methyl-5-oxo-6,7-dihydronaphthalene-2-carboxylate

C24H30O3 — CID 142118497

IUPACethane;(4-ethylphenyl) 8-ethyl-8-methyl-5-oxo-6,7-dihydronaphthalene-2-carboxylate
SMILESCC.CCc1ccc(OC(=O)c2ccc3c(c2)C(C)(CC)CCC3=O)cc1
InChIInChI=1S/C22H24O3.C2H6/c1-4-15-6-9-17(10-7-15)25-21(24)16-8-11-18-19(14-16)22(3,5-2)13-12-20(18)23;1-2/h6-11,14H,4-5,12-13H2,1-3H3;1-2H3
InChIKeySHEFGRXHFAUORT-UHFFFAOYSA-N
MW366.50 g/mol
LogP6.14
Rot. Bonds4

About ethane;(4-ethylphenyl) 8-ethyl-8-methyl-5-oxo-6,7-dihydronaphthalene-2-carboxylate

ethane;(4-ethylphenyl) 8-ethyl-8-methyl-5-oxo-6,7-dihydronaphthalene-2-carboxylate (PubChem CID 142118497) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is ethane;(4-ethylphenyl) 8-ethyl-8-methyl-5-oxo-6,7-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethane;(4-ethylphenyl) 8-ethyl-8-methyl-5-oxo-6,7-dihydronaphthalene-2-carboxylate
PubChem CID142118497
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Nameethane;(4-ethylphenyl) 8-ethyl-8-methyl-5-oxo-6,7-dihydronaphthalene-2-carboxylate
SMILESCC.CCc1ccc(OC(=O)c2ccc3c(c2)C(C)(CC)CCC3=O)cc1
InChIInChI=1S/C22H24O3.C2H6/c1-4-15-6-9-17(10-7-15)25-21(24)16-8-11-18-19(14-16)22(3,5-2)13-12-20(18)23;1-2/h6-11,14H,4-5,12-13H2,1-3H3;1-2H3
InChIKeySHEFGRXHFAUORT-UHFFFAOYSA-N
XLogP6.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-[4-(4-ethylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-ethylbenzoate
CID 58453565
[7-[(4-ethylphenoxy)methoxy]-9,9-dimethylfluoren-2-yl] 4-ethylbenzoate
CID 58895420
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
(4-ethylphenyl) 4-chlorobenzoate
CID 695931
(4-methoxy-3-methylphenyl) 4-ethylbenzoate
CID 145123252
(4-ethylphenyl) 3-chlorobenzoate
CID 7314075
(4-ethylphenyl) 4-propan-2-ylbenzoate
CID 1406527
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 161399587
1,3-bis(4-ethylphenyl)adamantane;ethane;[4-(4-ethylbenzoyl)oxyphenyl] 4-ethylbenzoate;[4-[4-(4-ethylbenzoyl)oxyphenyl]phenyl] 4-ethylbenzoate;[4-[4-[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate;[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate;[4-[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate;[4-(4-ethylphenoxy)carbonylphenyl] 4-ethylbenzoate;methane
CID 161399586
[4-(1-heptylcyclohexyl)phenyl] 4-ethylbenzoate
CID 57237919
(4-prop-2-enoylphenyl) 4-ethylbenzoate
CID 123505415

Frequently Asked Questions

What is the IUPAC name of ethane;(4-ethylphenyl) 8-ethyl-8-methyl-5-oxo-6,7-dihydronaphthalene-2-carboxylate?
The IUPAC name of ethane;(4-ethylphenyl) 8-ethyl-8-methyl-5-oxo-6,7-dihydronaphthalene-2-carboxylate (CID 142118497) is ethane;(4-ethylphenyl) 8-ethyl-8-methyl-5-oxo-6,7-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for ethane;(4-ethylphenyl) 8-ethyl-8-methyl-5-oxo-6,7-dihydronaphthalene-2-carboxylate?
The canonical SMILES for ethane;(4-ethylphenyl) 8-ethyl-8-methyl-5-oxo-6,7-dihydronaphthalene-2-carboxylate is CC.CCc1ccc(OC(=O)c2ccc3c(c2)C(C)(CC)CCC3=O)cc1.
What is the InChIKey of ethane;(4-ethylphenyl) 8-ethyl-8-methyl-5-oxo-6,7-dihydronaphthalene-2-carboxylate?
The InChIKey is SHEFGRXHFAUORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3.C2H6/c1-4-15-6-9-17(10-7-15)25-21(24)16-8-11-18-19(14-16)22(3,5-2)13-12-20(18)23;1-2/h6-11,14H,4-5,12-13H2,1-3H3;1-2H3.
What are the key properties of ethane;(4-ethylphenyl) 8-ethyl-8-methyl-5-oxo-6,7-dihydronaphthalene-2-carboxylate?
ethane;(4-ethylphenyl) 8-ethyl-8-methyl-5-oxo-6,7-dihydronaphthalene-2-carboxylate has a molecular weight of 366.50 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-ethylphenyl) 8-ethyl-8-methyl-5-oxo-6,7-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 142118497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).