[4-(2,4-dimethylpentan-3-yl)phenyl] adamantane-1-carboxylate

C24H34O2 — CID 129035738

IUPAC[4-(2,4-dimethylpentan-3-yl)phenyl] adamantane-1-carboxylate
SMILESCC(C)C(c1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1)C(C)C
InChIInChI=1S/C24H34O2/c1-15(2)22(16(3)4)20-5-7-21(8-6-20)26-23(25)24-12-17-9-18(13-24)11-19(10-17)14-24/h5-8,15-19,22H,9-14H2,1-4H3
InChIKeyFLXXGQPILVTUJL-UHFFFAOYSA-N
MW354.53 g/mol
LogP6.20
Rot. Bonds5

About [4-(2,4-dimethylpentan-3-yl)phenyl] adamantane-1-carboxylate

[4-(2,4-dimethylpentan-3-yl)phenyl] adamantane-1-carboxylate (PubChem CID 129035738) has the molecular formula C24H34O2 and a molecular weight of 354.53 g/mol. Its IUPAC name is [4-(2,4-dimethylpentan-3-yl)phenyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[4-(2,4-dimethylpentan-3-yl)phenyl] adamantane-1-carboxylate
PubChem CID129035738
Molecular FormulaC24H34O2
Molecular Weight354.53 g/mol
Exact Mass354.26
IUPAC Name[4-(2,4-dimethylpentan-3-yl)phenyl] adamantane-1-carboxylate
SMILESCC(C)C(c1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1)C(C)C
InChIInChI=1S/C24H34O2/c1-15(2)22(16(3)4)20-5-7-21(8-6-20)26-23(25)24-12-17-9-18(13-24)11-19(10-17)14-24/h5-8,15-19,22H,9-14H2,1-4H3
InChIKeyFLXXGQPILVTUJL-UHFFFAOYSA-N
XLogP6.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 56.20
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-butan-2-ylphenyl) adamantane-1-carboxylate
CID 89342175
(4-acetamidophenyl) adamantane-1-carboxylate
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CID 144660095
(6-methyl-3-pyridinyl) adamantane-1-carboxylate;hydrate;hydrochloride
CID 2829061
[4-(4-methylphenoxy)phenyl] tricyclo[3.3.1.03,7]nonane-1-carboxylate
CID 163967675
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CID 4068914
1-pyridin-4-ylethyl adamantane-1-carboxylate
CID 23355087
(2,3-dihydroxyphenyl) adamantane-1-carboxylate
CID 123805811
1-adamantyl-(4-propan-2-ylphenyl)methanone
CID 43625037
[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl] adamantane-1-carboxylate
CID 2827380
(2,2,4-trimethyl-1H-quinolin-6-yl) adamantane-1-carboxylate
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(4-acetylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
CID 2395151

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dimethylpentan-3-yl)phenyl] adamantane-1-carboxylate?
The IUPAC name of [4-(2,4-dimethylpentan-3-yl)phenyl] adamantane-1-carboxylate (CID 129035738) is [4-(2,4-dimethylpentan-3-yl)phenyl] adamantane-1-carboxylate.
What is the SMILES notation for [4-(2,4-dimethylpentan-3-yl)phenyl] adamantane-1-carboxylate?
The canonical SMILES for [4-(2,4-dimethylpentan-3-yl)phenyl] adamantane-1-carboxylate is CC(C)C(c1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1)C(C)C.
What is the InChIKey of [4-(2,4-dimethylpentan-3-yl)phenyl] adamantane-1-carboxylate?
The InChIKey is FLXXGQPILVTUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O2/c1-15(2)22(16(3)4)20-5-7-21(8-6-20)26-23(25)24-12-17-9-18(13-24)11-19(10-17)14-24/h5-8,15-19,22H,9-14H2,1-4H3.
What are the key properties of [4-(2,4-dimethylpentan-3-yl)phenyl] adamantane-1-carboxylate?
[4-(2,4-dimethylpentan-3-yl)phenyl] adamantane-1-carboxylate has a molecular weight of 354.53 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dimethylpentan-3-yl)phenyl] adamantane-1-carboxylate is sourced from PubChem (CID 129035738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).