(2,6-ditert-butyl-4-methylphenyl) 2-(phenylmethoxymethyl)cyclopropane-1-carboxylate

C27H36O3 — CID 91127978

IUPAC(2,6-ditert-butyl-4-methylphenyl) 2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
SMILESCc1cc(C(C)(C)C)c(OC(=O)C2CC2COCc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C27H36O3/c1-18-13-22(26(2,3)4)24(23(14-18)27(5,6)7)30-25(28)21-15-20(21)17-29-16-19-11-9-8-10-12-19/h8-14,20-21H,15-17H2,1-7H3
InChIKeyGXSGEMIOJWMRLX-UHFFFAOYSA-N
MW408.58 g/mol
LogP6.35
Rot. Bonds6

About (2,6-ditert-butyl-4-methylphenyl) 2-(phenylmethoxymethyl)cyclopropane-1-carboxylate

(2,6-ditert-butyl-4-methylphenyl) 2-(phenylmethoxymethyl)cyclopropane-1-carboxylate (PubChem CID 91127978) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylphenyl) 2-(phenylmethoxymethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylphenyl) 2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
PubChem CID91127978
Molecular FormulaC27H36O3
Molecular Weight408.58 g/mol
Exact Mass408.27
IUPAC Name(2,6-ditert-butyl-4-methylphenyl) 2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
SMILESCc1cc(C(C)(C)C)c(OC(=O)C2CC2COCc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C27H36O3/c1-18-13-22(26(2,3)4)24(23(14-18)27(5,6)7)30-25(28)21-15-20(21)17-29-16-19-11-9-8-10-12-19/h8-14,20-21H,15-17H2,1-7H3
InChIKeyGXSGEMIOJWMRLX-UHFFFAOYSA-N
XLogP6.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434
(2,6-ditert-butyl-4-methylphenyl) 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopropane-1-carboxylate
CID 23075000
cis-ethyl (1R,2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 11470338
ethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 166815122
trans-(1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 86340040
(2,6-ditert-butyl-4-methylphenyl) 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate
CID 139988322
(2,6-ditert-butyl-4-methylphenyl) 2-bromo-3-phenylpropanoate
CID 135080081
[(1R,2R)-2-tert-butylcyclopropyl]methoxymethylbenzene
CID 10878630
carbon dioxide;cis-ethyl (1R,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 161093446
tert-butyl (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylate
CID 140904864
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329
2-fluoro-3-(phenylmethoxymethyl)cyclobutan-1-ol
CID 57425831

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylphenyl) 2-(phenylmethoxymethyl)cyclopropane-1-carboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methylphenyl) 2-(phenylmethoxymethyl)cyclopropane-1-carboxylate (CID 91127978) is (2,6-ditert-butyl-4-methylphenyl) 2-(phenylmethoxymethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylphenyl) 2-(phenylmethoxymethyl)cyclopropane-1-carboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methylphenyl) 2-(phenylmethoxymethyl)cyclopropane-1-carboxylate is Cc1cc(C(C)(C)C)c(OC(=O)C2CC2COCc2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of (2,6-ditert-butyl-4-methylphenyl) 2-(phenylmethoxymethyl)cyclopropane-1-carboxylate?
The InChIKey is GXSGEMIOJWMRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O3/c1-18-13-22(26(2,3)4)24(23(14-18)27(5,6)7)30-25(28)21-15-20(21)17-29-16-19-11-9-8-10-12-19/h8-14,20-21H,15-17H2,1-7H3.
What are the key properties of (2,6-ditert-butyl-4-methylphenyl) 2-(phenylmethoxymethyl)cyclopropane-1-carboxylate?
(2,6-ditert-butyl-4-methylphenyl) 2-(phenylmethoxymethyl)cyclopropane-1-carboxylate has a molecular weight of 408.58 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylphenyl) 2-(phenylmethoxymethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 91127978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).