methyl 2-[[2-(3-oxopentyl)phenyl]methyl]prop-2-enyl carbonate

C17H22O4 — CID 102084930

IUPACmethyl 2-[[2-(3-oxopentyl)phenyl]methyl]prop-2-enyl carbonate
SMILESC=C(COC(=O)OC)Cc1ccccc1CCC(=O)CC
InChIInChI=1S/C17H22O4/c1-4-16(18)10-9-14-7-5-6-8-15(14)11-13(2)12-21-17(19)20-3/h5-8H,2,4,9-12H2,1,3H3
InChIKeyVSCQUQFVFYSFMB-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.48
Rot. Bonds8

About methyl 2-[[2-(3-oxopentyl)phenyl]methyl]prop-2-enyl carbonate

methyl 2-[[2-(3-oxopentyl)phenyl]methyl]prop-2-enyl carbonate (PubChem CID 102084930) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 2-[[2-(3-oxopentyl)phenyl]methyl]prop-2-enyl carbonate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-oxopentyl)phenyl]methyl]prop-2-enyl carbonate
PubChem CID102084930
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namemethyl 2-[[2-(3-oxopentyl)phenyl]methyl]prop-2-enyl carbonate
SMILESC=C(COC(=O)OC)Cc1ccccc1CCC(=O)CC
InChIInChI=1S/C17H22O4/c1-4-16(18)10-9-14-7-5-6-8-15(14)11-13(2)12-21-17(19)20-3/h5-8H,2,4,9-12H2,1,3H3
InChIKeyVSCQUQFVFYSFMB-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methanamine;1-phenylpentan-3-one
CID 167492251
O-ethyl [2-(3-oxopentyl)phenyl]sulfanylmethanethioate
CID 122588460
2-(2-hydroxyphenyl)ethyl methyl carbonate
CID 102381478
methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 19922194
ethyl 5-(2-bromophenyl)-3-oxopentanoate
CID 66856925
methyl 6-(2-bromophenyl)-4-oxohexanoate
CID 63899687
methyl 3-[(2-methylphenyl)methyl]but-3-enoate
CID 117268934
methyl 6-(2-bromophenyl)-2,4-dioxohexanoate
CID 91257651
1-[2-[(E)-2-phenylethenyl]phenyl]pentan-3-one
CID 102380406
ethyl 2-[2-(3-oxobutyl)phenyl]acetate
CID 101402561
methyl (3-methyl-2-methylidenebutyl) carbonate
CID 15026489
1-[2-(3,3-dimethylbut-1-ynyl)phenyl]pentan-3-one
CID 102027612

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-oxopentyl)phenyl]methyl]prop-2-enyl carbonate?
The IUPAC name of methyl 2-[[2-(3-oxopentyl)phenyl]methyl]prop-2-enyl carbonate (CID 102084930) is methyl 2-[[2-(3-oxopentyl)phenyl]methyl]prop-2-enyl carbonate.
What is the SMILES notation for methyl 2-[[2-(3-oxopentyl)phenyl]methyl]prop-2-enyl carbonate?
The canonical SMILES for methyl 2-[[2-(3-oxopentyl)phenyl]methyl]prop-2-enyl carbonate is C=C(COC(=O)OC)Cc1ccccc1CCC(=O)CC.
What is the InChIKey of methyl 2-[[2-(3-oxopentyl)phenyl]methyl]prop-2-enyl carbonate?
The InChIKey is VSCQUQFVFYSFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-4-16(18)10-9-14-7-5-6-8-15(14)11-13(2)12-21-17(19)20-3/h5-8H,2,4,9-12H2,1,3H3.
What are the key properties of methyl 2-[[2-(3-oxopentyl)phenyl]methyl]prop-2-enyl carbonate?
methyl 2-[[2-(3-oxopentyl)phenyl]methyl]prop-2-enyl carbonate has a molecular weight of 290.36 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-oxopentyl)phenyl]methyl]prop-2-enyl carbonate is sourced from PubChem (CID 102084930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).