methyl (E)-2-[(4-cyclopentyloxyphenyl)methyl]-3,4-dimethylpent-2-enoate

C20H28O3 — CID 159801557

IUPACmethyl (E)-2-[(4-cyclopentyloxyphenyl)methyl]-3,4-dimethylpent-2-enoate
SMILESCOC(=O)/C(Cc1ccc(OC2CCCC2)cc1)=C(\C)C(C)C
InChIInChI=1S/C20H28O3/c1-14(2)15(3)19(20(21)22-4)13-16-9-11-18(12-10-16)23-17-7-5-6-8-17/h9-12,14,17H,5-8,13H2,1-4H3/b19-15+
InChIKeySZOUTGRIZUMWSY-XDJHFCHBSA-N
MW316.44 g/mol
LogP4.70
Rot. Bonds6

About methyl (E)-2-[(4-cyclopentyloxyphenyl)methyl]-3,4-dimethylpent-2-enoate

methyl (E)-2-[(4-cyclopentyloxyphenyl)methyl]-3,4-dimethylpent-2-enoate (PubChem CID 159801557) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is methyl (E)-2-[(4-cyclopentyloxyphenyl)methyl]-3,4-dimethylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(4-cyclopentyloxyphenyl)methyl]-3,4-dimethylpent-2-enoate
PubChem CID159801557
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Namemethyl (E)-2-[(4-cyclopentyloxyphenyl)methyl]-3,4-dimethylpent-2-enoate
SMILESCOC(=O)/C(Cc1ccc(OC2CCCC2)cc1)=C(\C)C(C)C
InChIInChI=1S/C20H28O3/c1-14(2)15(3)19(20(21)22-4)13-16-9-11-18(12-10-16)23-17-7-5-6-8-17/h9-12,14,17H,5-8,13H2,1-4H3/b19-15+
InChIKeySZOUTGRIZUMWSY-XDJHFCHBSA-N
XLogP4.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-methoxycyclohexyl)oxyphenyl]propan-2-one
CID 115495273
1-(4-cyclopentyloxyphenyl)propan-2-ol
CID 80502782
2-(4-cyclopentyloxyphenyl)acetamide
CID 82493829
1-[(4-cyclopentyloxyphenyl)methylamino]propan-2-ol
CID 112513393
carbon dioxide;methyl (E)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3,4-dimethylpent-2-enoate
CID 160686347
3-(4-cyclopentyloxyphenyl)-2-oxopropanoic acid
CID 82161370
1-(4-cyclobutyloxyphenyl)propan-2-ol
CID 117295049
1-[4-(3-ethylcyclohexyl)oxyphenyl]propan-2-one
CID 115495306
methyl 2-[[4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3,4-dimethylpent-2-enoate
CID 77169775
1-[2-(4-cyclopentyloxyphenyl)ethyl]-3-propan-2-ylurea
CID 110775776
N-[(4-cyclopentyloxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 51104170
2-amino-N-[(4-cyclopentyloxyphenyl)methyl]acetamide
CID 96676286

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(4-cyclopentyloxyphenyl)methyl]-3,4-dimethylpent-2-enoate?
The IUPAC name of methyl (E)-2-[(4-cyclopentyloxyphenyl)methyl]-3,4-dimethylpent-2-enoate (CID 159801557) is methyl (E)-2-[(4-cyclopentyloxyphenyl)methyl]-3,4-dimethylpent-2-enoate.
What is the SMILES notation for methyl (E)-2-[(4-cyclopentyloxyphenyl)methyl]-3,4-dimethylpent-2-enoate?
The canonical SMILES for methyl (E)-2-[(4-cyclopentyloxyphenyl)methyl]-3,4-dimethylpent-2-enoate is COC(=O)/C(Cc1ccc(OC2CCCC2)cc1)=C(\C)C(C)C.
What is the InChIKey of methyl (E)-2-[(4-cyclopentyloxyphenyl)methyl]-3,4-dimethylpent-2-enoate?
The InChIKey is SZOUTGRIZUMWSY-XDJHFCHBSA-N. The full InChI is InChI=1S/C20H28O3/c1-14(2)15(3)19(20(21)22-4)13-16-9-11-18(12-10-16)23-17-7-5-6-8-17/h9-12,14,17H,5-8,13H2,1-4H3/b19-15+.
What are the key properties of methyl (E)-2-[(4-cyclopentyloxyphenyl)methyl]-3,4-dimethylpent-2-enoate?
methyl (E)-2-[(4-cyclopentyloxyphenyl)methyl]-3,4-dimethylpent-2-enoate has a molecular weight of 316.44 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(4-cyclopentyloxyphenyl)methyl]-3,4-dimethylpent-2-enoate is sourced from PubChem (CID 159801557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).