methyl 1-[(4-butan-2-ylphenyl)methyl]cyclobutane-1-carboxylate

C17H24O2 — CID 116929693

IUPACmethyl 1-[(4-butan-2-ylphenyl)methyl]cyclobutane-1-carboxylate
SMILESCCC(C)c1ccc(CC2(C(=O)OC)CCC2)cc1
InChIInChI=1S/C17H24O2/c1-4-13(2)15-8-6-14(7-9-15)12-17(10-5-11-17)16(18)19-3/h6-9,13H,4-5,10-12H2,1-3H3
InChIKeyRDCLVQCUGCFEEF-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.09
Rot. Bonds5

About methyl 1-[(4-butan-2-ylphenyl)methyl]cyclobutane-1-carboxylate

methyl 1-[(4-butan-2-ylphenyl)methyl]cyclobutane-1-carboxylate (PubChem CID 116929693) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is methyl 1-[(4-butan-2-ylphenyl)methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-butan-2-ylphenyl)methyl]cyclobutane-1-carboxylate
PubChem CID116929693
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Namemethyl 1-[(4-butan-2-ylphenyl)methyl]cyclobutane-1-carboxylate
SMILESCCC(C)c1ccc(CC2(C(=O)OC)CCC2)cc1
InChIInChI=1S/C17H24O2/c1-4-13(2)15-8-6-14(7-9-15)12-17(10-5-11-17)16(18)19-3/h6-9,13H,4-5,10-12H2,1-3H3
InChIKeyRDCLVQCUGCFEEF-UHFFFAOYSA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 1-[(4-propylphenyl)methyl]cyclobutane-1-carboxylate
CID 116929692
1-[(4-butan-2-ylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116928741
methyl 1-[(4-methylsulfanylphenyl)methyl]cyclobutane-1-carboxylate
CID 116929728
methyl 1-[(3-ethyl-4-methoxyphenyl)methyl]cyclobutane-1-carboxylate
CID 116929708
methyl 4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate
CID 71158967
methyl N-[2-(4-butan-2-ylphenyl)ethyl]carbamate
CID 115190710
methyl 1-[(2-methoxy-5-propan-2-ylphenyl)methyl]cyclopropane-1-carboxylate
CID 116929798
methyl 1-propylcyclobutane-1-carboxylate
CID 69380883
2-[4-[(1-methoxycyclopropyl)methyl]phenyl]propan-1-ol
CID 117113530
(4-butan-2-ylphenyl) adamantane-1-carboxylate
CID 89342175
1-[(4-butan-2-ylphenyl)methyl]-3-propylurea
CID 110774875
methyl 1-[(3-methylphenyl)methyl]cyclopropane-1-carboxylate
CID 116929872

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-butan-2-ylphenyl)methyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[(4-butan-2-ylphenyl)methyl]cyclobutane-1-carboxylate (CID 116929693) is methyl 1-[(4-butan-2-ylphenyl)methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[(4-butan-2-ylphenyl)methyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[(4-butan-2-ylphenyl)methyl]cyclobutane-1-carboxylate is CCC(C)c1ccc(CC2(C(=O)OC)CCC2)cc1.
What is the InChIKey of methyl 1-[(4-butan-2-ylphenyl)methyl]cyclobutane-1-carboxylate?
The InChIKey is RDCLVQCUGCFEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-4-13(2)15-8-6-14(7-9-15)12-17(10-5-11-17)16(18)19-3/h6-9,13H,4-5,10-12H2,1-3H3.
What are the key properties of methyl 1-[(4-butan-2-ylphenyl)methyl]cyclobutane-1-carboxylate?
methyl 1-[(4-butan-2-ylphenyl)methyl]cyclobutane-1-carboxylate has a molecular weight of 260.38 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-butan-2-ylphenyl)methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 116929693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).