[4-(2-methylhexan-3-yl)phenyl] bicyclo[2.2.1]heptane-1-carboxylate

C21H30O2 — CID 144660095

IUPAC[4-(2-methylhexan-3-yl)phenyl] bicyclo[2.2.1]heptane-1-carboxylate
SMILESCCCC(c1ccc(OC(=O)C23CCC(CC2)C3)cc1)C(C)C
InChIInChI=1S/C21H30O2/c1-4-5-19(15(2)3)17-6-8-18(9-7-17)23-20(22)21-12-10-16(14-21)11-13-21/h6-9,15-16,19H,4-5,10-14H2,1-3H3
InChIKeyALCYSLRCZXKWKN-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.71
Rot. Bonds6

About [4-(2-methylhexan-3-yl)phenyl] bicyclo[2.2.1]heptane-1-carboxylate

[4-(2-methylhexan-3-yl)phenyl] bicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 144660095) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is [4-(2-methylhexan-3-yl)phenyl] bicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[4-(2-methylhexan-3-yl)phenyl] bicyclo[2.2.1]heptane-1-carboxylate
PubChem CID144660095
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name[4-(2-methylhexan-3-yl)phenyl] bicyclo[2.2.1]heptane-1-carboxylate
SMILESCCCC(c1ccc(OC(=O)C23CCC(CC2)C3)cc1)C(C)C
InChIInChI=1S/C21H30O2/c1-4-5-19(15(2)3)17-6-8-18(9-7-17)23-20(22)21-12-10-16(14-21)11-13-21/h6-9,15-16,19H,4-5,10-14H2,1-3H3
InChIKeyALCYSLRCZXKWKN-UHFFFAOYSA-N
XLogP5.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.71
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-ylphenyl) adamantane-1-carboxylate
CID 89342175
7-(1-bicyclo[2.2.1]heptanyl)-3-(4-methoxyphenyl)-2-propylhept-5-enoic acid
CID 174638815
(4-nonan-5-ylphenyl) 2-methyl-1-propan-2-ylcyclopropane-1-carboxylate
CID 134331442
pentan-2-yl bicyclo[2.2.2]octane-1-carboxylate
CID 18352381
1-[(4-butan-2-ylphenoxy)methyl]bicyclo[2.2.1]heptane
CID 71175039
1-[1-(2-cyclohexylethoxy)ethoxy]-4-(2-methylhexan-3-yl)benzene
CID 123909741
7-(1-bicyclo[2.2.1]heptanyl)-3-(4-bromophenyl)-2-propylhept-5-enoic acid
CID 174650758
1-methoxy-4-(2-methylheptan-3-yl)benzene
CID 54213021
[4-(2,5,5-trimethylhexan-3-yl)phenyl] acetate
CID 89023639
[4-(2,2,5-trimethylhexan-3-yl)phenyl] N-(1-adamantyl)carbamate
CID 123615435
[4-[(3R,4R)-4-(4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate
CID 7005058

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylhexan-3-yl)phenyl] bicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [4-(2-methylhexan-3-yl)phenyl] bicyclo[2.2.1]heptane-1-carboxylate (CID 144660095) is [4-(2-methylhexan-3-yl)phenyl] bicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [4-(2-methylhexan-3-yl)phenyl] bicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [4-(2-methylhexan-3-yl)phenyl] bicyclo[2.2.1]heptane-1-carboxylate is CCCC(c1ccc(OC(=O)C23CCC(CC2)C3)cc1)C(C)C.
What is the InChIKey of [4-(2-methylhexan-3-yl)phenyl] bicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is ALCYSLRCZXKWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-4-5-19(15(2)3)17-6-8-18(9-7-17)23-20(22)21-12-10-16(14-21)11-13-21/h6-9,15-16,19H,4-5,10-14H2,1-3H3.
What are the key properties of [4-(2-methylhexan-3-yl)phenyl] bicyclo[2.2.1]heptane-1-carboxylate?
[4-(2-methylhexan-3-yl)phenyl] bicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 314.47 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylhexan-3-yl)phenyl] bicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 144660095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).