(4-tert-butylphenyl) bicyclo[4.1.0]heptane-7-carboxylate

C18H24O2 — CID 2828221

IUPAC(4-tert-butylphenyl) bicyclo[4.1.0]heptane-7-carboxylate
SMILESCC(C)(C)c1ccc(OC(=O)C2C3CCCCC32)cc1
InChIInChI=1S/C18H24O2/c1-18(2,3)12-8-10-13(11-9-12)20-17(19)16-14-6-4-5-7-15(14)16/h8-11,14-16H,4-7H2,1-3H3
InChIKeyXXQYMFYIPKHHTD-UHFFFAOYSA-N
MW272.39 g/mol
LogP4.33
Rot. Bonds2

About (4-tert-butylphenyl) bicyclo[4.1.0]heptane-7-carboxylate

(4-tert-butylphenyl) bicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 2828221) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (4-tert-butylphenyl) bicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Name(4-tert-butylphenyl) bicyclo[4.1.0]heptane-7-carboxylate
PubChem CID2828221
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(4-tert-butylphenyl) bicyclo[4.1.0]heptane-7-carboxylate
SMILESCC(C)(C)c1ccc(OC(=O)C2C3CCCCC32)cc1
InChIInChI=1S/C18H24O2/c1-18(2,3)12-8-10-13(11-9-12)20-17(19)16-14-6-4-5-7-15(14)16/h8-11,14-16H,4-7H2,1-3H3
InChIKeyXXQYMFYIPKHHTD-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.33
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-acetylphenyl) bicyclo[4.1.0]heptane-7-carboxylate
CID 2828212
naphthalen-2-yl (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate
CID 796702
(4-tert-butylphenoxy)methanethioic S-acid
CID 87914194
bis(4-tert-butylphenyl) propanedioate
CID 56991121
(3-nitrophenyl) bicyclo[4.1.0]heptane-7-carboxylate
CID 2827911
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
1-tert-butyl-4-cyclohexyloxybenzene
CID 10466491
[2-(4-tert-butylbenzoyl)peroxycyclohexyl] 4-tert-butylbenzenecarboperoxoate
CID 173266514
diphenyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylate
CID 153329333
methyl bicyclo[4.1.0]heptane-7-carboxylate
CID 534051
3-(4-tert-butylphenoxy)-1-cyclohexylpropan-1-one
CID 39390816
(4-tert-butylphenyl) 9H-xanthene-9-carboxylate
CID 2801648

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) bicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of (4-tert-butylphenyl) bicyclo[4.1.0]heptane-7-carboxylate (CID 2828221) is (4-tert-butylphenyl) bicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for (4-tert-butylphenyl) bicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for (4-tert-butylphenyl) bicyclo[4.1.0]heptane-7-carboxylate is CC(C)(C)c1ccc(OC(=O)C2C3CCCCC32)cc1.
What is the InChIKey of (4-tert-butylphenyl) bicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is XXQYMFYIPKHHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2/c1-18(2,3)12-8-10-13(11-9-12)20-17(19)16-14-6-4-5-7-15(14)16/h8-11,14-16H,4-7H2,1-3H3.
What are the key properties of (4-tert-butylphenyl) bicyclo[4.1.0]heptane-7-carboxylate?
(4-tert-butylphenyl) bicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 272.39 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) bicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 2828221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).