4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methylphenyl) adamantane-1-carboxylate

C33H46O4 — CID 158328146

IUPAC4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methylphenyl) adamantane-1-carboxylate
SMILESCCC(C)c1ccc(O)c(OC)c1.CCC(C)c1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)c(C)c1
InChIInChI=1S/C22H30O2.C11H16O2/c1-4-14(2)19-5-6-20(15(3)7-19)24-21(23)22-11-16-8-17(12-22)10-18(9-16)13-22;1-4-8(2)9-5-6-10(12)11(7-9)13-3/h5-7,14,16-18H,4,8-13H2,1-3H3;5-8,12H,4H2,1-3H3
InChIKeyGPQYPGANAJFDDS-UHFFFAOYSA-N
MW506.73 g/mol
LogP8.54
Rot. Bonds7

About 4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methylphenyl) adamantane-1-carboxylate

4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methylphenyl) adamantane-1-carboxylate (PubChem CID 158328146) has the molecular formula C33H46O4 and a molecular weight of 506.73 g/mol. Its IUPAC name is 4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methylphenyl) adamantane-1-carboxylate.

Molecular Properties

Compound Name4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methylphenyl) adamantane-1-carboxylate
PubChem CID158328146
Molecular FormulaC33H46O4
Molecular Weight506.73 g/mol
Exact Mass506.34
IUPAC Name4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methylphenyl) adamantane-1-carboxylate
SMILESCCC(C)c1ccc(O)c(OC)c1.CCC(C)c1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)c(C)c1
InChIInChI=1S/C22H30O2.C11H16O2/c1-4-14(2)19-5-6-20(15(3)7-19)24-21(23)22-11-16-8-17(12-22)10-18(9-16)13-22;1-4-8(2)9-5-6-10(12)11(7-9)13-3/h5-7,14,16-18H,4,8-13H2,1-3H3;5-8,12H,4H2,1-3H3
InChIKeyGPQYPGANAJFDDS-UHFFFAOYSA-N
XLogP8.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 58.54
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-butan-2-ylphenyl) adamantane-1-carboxylate
CID 89342175
4-butan-2-yl-2-methoxyphenol;methane
CID 158403359
(4-butan-2-yl-2-methylphenyl) prop-2-enoate
CID 23528168
(2-methoxy-4-prop-2-enylphenyl) adamantane-1-carboxylate
CID 4916755
(2,3-dihydroxyphenyl) adamantane-1-carboxylate
CID 123805811
[4-(2,4-dimethylpentan-3-yl)phenyl] adamantane-1-carboxylate
CID 129035738
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
[2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-pyridinyl] adamantane-1-carboxylate
CID 71671809
2-bromo-4-butan-2-ylphenol;(2-bromo-4-butan-2-ylphenyl) acetate;4-butan-2-yl-1-[1-(2-cyclohexylethoxy)ethoxy]-2-methoxybenzene;4-butan-2-yl-1-(1-ethoxyethoxy)-2-methylbenzene;4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methoxyphenyl) acetate;4-butan-2-yl-2-methylphenol;(4-butan-2-yl-2-methylphenyl) acetate
CID 159729993
(4-butan-2-ylcyclohexa-1,3-dien-1-yl) adamantane-1-carboxylate
CID 90268270
4-hexan-2-yl-2-methoxyphenol
CID 10285881
(2-bromo-4-butan-2-ylphenyl) 5-bromo-2-methoxybenzoate
CID 17187856

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methylphenyl) adamantane-1-carboxylate?
The IUPAC name of 4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methylphenyl) adamantane-1-carboxylate (CID 158328146) is 4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methylphenyl) adamantane-1-carboxylate.
What is the SMILES notation for 4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methylphenyl) adamantane-1-carboxylate?
The canonical SMILES for 4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methylphenyl) adamantane-1-carboxylate is CCC(C)c1ccc(O)c(OC)c1.CCC(C)c1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)c(C)c1.
What is the InChIKey of 4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methylphenyl) adamantane-1-carboxylate?
The InChIKey is GPQYPGANAJFDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2.C11H16O2/c1-4-14(2)19-5-6-20(15(3)7-19)24-21(23)22-11-16-8-17(12-22)10-18(9-16)13-22;1-4-8(2)9-5-6-10(12)11(7-9)13-3/h5-7,14,16-18H,4,8-13H2,1-3H3;5-8,12H,4H2,1-3H3.
What are the key properties of 4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methylphenyl) adamantane-1-carboxylate?
4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methylphenyl) adamantane-1-carboxylate has a molecular weight of 506.73 g/mol, XLogP of 8.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methylphenyl) adamantane-1-carboxylate is sourced from PubChem (CID 158328146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).