(4-butan-2-ylphenyl) adamantane-1-carboxylate

C21H28O2 — CID 89342175

IUPAC(4-butan-2-ylphenyl) adamantane-1-carboxylate
SMILESCCC(C)c1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H28O2/c1-3-14(2)18-4-6-19(7-5-18)23-20(22)21-11-15-8-16(12-21)10-17(9-15)13-21/h4-7,14-17H,3,8-13H2,1-2H3
InChIKeyCWFOYGZSSXZALQ-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.32
Rot. Bonds4

About (4-butan-2-ylphenyl) adamantane-1-carboxylate

(4-butan-2-ylphenyl) adamantane-1-carboxylate (PubChem CID 89342175) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (4-butan-2-ylphenyl) adamantane-1-carboxylate.

Molecular Properties

Compound Name(4-butan-2-ylphenyl) adamantane-1-carboxylate
PubChem CID89342175
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(4-butan-2-ylphenyl) adamantane-1-carboxylate
SMILESCCC(C)c1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H28O2/c1-3-14(2)18-4-6-19(7-5-18)23-20(22)21-11-15-8-16(12-21)10-17(9-15)13-21/h4-7,14-17H,3,8-13H2,1-2H3
InChIKeyCWFOYGZSSXZALQ-UHFFFAOYSA-N
XLogP5.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(2,4-dimethylpentan-3-yl)phenyl] adamantane-1-carboxylate
CID 129035738
4-butan-2-yl-2-methoxyphenol;(4-butan-2-yl-2-methylphenyl) adamantane-1-carboxylate
CID 158328146
(4-butan-2-ylcyclohexa-1,3-dien-1-yl) adamantane-1-carboxylate
CID 90268270
(4-acetamidophenyl) adamantane-1-carboxylate
CID 51152656
(4-butan-2-ylphenyl) 2-methylpropanoate
CID 155645541
1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane
CID 89398620
[4-(2-methylhexan-3-yl)phenyl] bicyclo[2.2.1]heptane-1-carboxylate
CID 144660095
(6-methyl-3-pyridinyl) adamantane-1-carboxylate;hydrate;hydrochloride
CID 2829061
4-O-(4-butan-2-ylphenyl) 1-O-methyl (E)-but-2-enedioate
CID 23528175
2-(1-adamantylamino)-N-[4-[(2S)-butan-2-yl]phenyl]acetamide
CID 7666250
[4-(4-methylphenoxy)phenyl] tricyclo[3.3.1.03,7]nonane-1-carboxylate
CID 163967675
1-[(4-butan-2-ylphenoxy)methyl]bicyclo[2.2.1]heptane
CID 71175039

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl) adamantane-1-carboxylate?
The IUPAC name of (4-butan-2-ylphenyl) adamantane-1-carboxylate (CID 89342175) is (4-butan-2-ylphenyl) adamantane-1-carboxylate.
What is the SMILES notation for (4-butan-2-ylphenyl) adamantane-1-carboxylate?
The canonical SMILES for (4-butan-2-ylphenyl) adamantane-1-carboxylate is CCC(C)c1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (4-butan-2-ylphenyl) adamantane-1-carboxylate?
The InChIKey is CWFOYGZSSXZALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-3-14(2)18-4-6-19(7-5-18)23-20(22)21-11-15-8-16(12-21)10-17(9-15)13-21/h4-7,14-17H,3,8-13H2,1-2H3.
What are the key properties of (4-butan-2-ylphenyl) adamantane-1-carboxylate?
(4-butan-2-ylphenyl) adamantane-1-carboxylate has a molecular weight of 312.45 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl) adamantane-1-carboxylate is sourced from PubChem (CID 89342175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).