[3-(2-hydroxybutan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate

C18H24O3 — CID 176725477

IUPAC[3-(2-hydroxybutan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)(O)c1cccc(OC(=O)C2CC3CCC2C3)c1
InChIInChI=1S/C18H24O3/c1-3-18(2,20)14-5-4-6-15(11-14)21-17(19)16-10-12-7-8-13(16)9-12/h4-6,11-13,16,20H,3,7-10H2,1-2H3
InChIKeyCOYWPFFUCDJMBS-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.65
Rot. Bonds4

About [3-(2-hydroxybutan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate

[3-(2-hydroxybutan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 176725477) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is [3-(2-hydroxybutan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[3-(2-hydroxybutan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID176725477
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name[3-(2-hydroxybutan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)(O)c1cccc(OC(=O)C2CC3CCC2C3)c1
InChIInChI=1S/C18H24O3/c1-3-18(2,20)14-5-4-6-15(11-14)21-17(19)16-10-12-7-8-13(16)9-12/h4-6,11-13,16,20H,3,7-10H2,1-2H3
InChIKeyCOYWPFFUCDJMBS-UHFFFAOYSA-N
XLogP3.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-hydroxypropan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 176725491
[4-(2,2-dimethylbutanoyloxy)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 89397660
phenyl (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 170698854
[3-(3-hydroxypentan-3-yl)phenyl] cyclohexanecarboxylate
CID 176725511
(2R)-2-(3-ethoxyphenyl)butan-2-ol
CID 97048472
4-butan-2-ylphenol;(4-butan-2-ylphenyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 162122296
[4-(methanesulfonamido)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 60528076
N-(2-bicyclo[2.2.1]heptanyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 133190091
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 125058906
2-(3-tert-butylphenyl)butan-2-ol
CID 91655645
tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane
CID 91480700
ethyl 2-[3-[[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]phenoxy]acetate
CID 129377005

Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxybutan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [3-(2-hydroxybutan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate (CID 176725477) is [3-(2-hydroxybutan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [3-(2-hydroxybutan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [3-(2-hydroxybutan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate is CCC(C)(O)c1cccc(OC(=O)C2CC3CCC2C3)c1.
What is the InChIKey of [3-(2-hydroxybutan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is COYWPFFUCDJMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-3-18(2,20)14-5-4-6-15(11-14)21-17(19)16-10-12-7-8-13(16)9-12/h4-6,11-13,16,20H,3,7-10H2,1-2H3.
What are the key properties of [3-(2-hydroxybutan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate?
[3-(2-hydroxybutan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 288.39 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxybutan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 176725477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).