2-[[3-[3-(methoxymethyl)-2-oxobut-3-enyl]phenyl]methyl]-4-methylpent-1-en-3-one

C19H24O3 — CID 166698618

IUPAC2-[[3-[3-(methoxymethyl)-2-oxobut-3-enyl]phenyl]methyl]-4-methylpent-1-en-3-one
SMILESC=C(COC)C(=O)Cc1cccc(CC(=C)C(=O)C(C)C)c1
InChIInChI=1S/C19H24O3/c1-13(2)19(21)14(3)9-16-7-6-8-17(10-16)11-18(20)15(4)12-22-5/h6-8,10,13H,3-4,9,11-12H2,1-2,5H3
InChIKeyRBWNVHXLTOVCHA-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.32
Rot. Bonds9

About 2-[[3-[3-(methoxymethyl)-2-oxobut-3-enyl]phenyl]methyl]-4-methylpent-1-en-3-one

2-[[3-[3-(methoxymethyl)-2-oxobut-3-enyl]phenyl]methyl]-4-methylpent-1-en-3-one (PubChem CID 166698618) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[[3-[3-(methoxymethyl)-2-oxobut-3-enyl]phenyl]methyl]-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name2-[[3-[3-(methoxymethyl)-2-oxobut-3-enyl]phenyl]methyl]-4-methylpent-1-en-3-one
PubChem CID166698618
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name2-[[3-[3-(methoxymethyl)-2-oxobut-3-enyl]phenyl]methyl]-4-methylpent-1-en-3-one
SMILESC=C(COC)C(=O)Cc1cccc(CC(=C)C(=O)C(C)C)c1
InChIInChI=1S/C19H24O3/c1-13(2)19(21)14(3)9-16-7-6-8-17(10-16)11-18(20)15(4)12-22-5/h6-8,10,13H,3-4,9,11-12H2,1-2,5H3
InChIKeyRBWNVHXLTOVCHA-UHFFFAOYSA-N
XLogP3.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.32
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

methyl 2-[(3-hydroxyphenyl)methyl]prop-2-enoate
CID 117266981
methyl 2-[3-(methoxymethyl)phenyl]acetate
CID 131730198
methyl 2-benzylprop-2-enoate
CID 575761
methyl 3-(2-phenylmethoxycarbonylprop-2-enyl)benzoate
CID 11045115
2-[3-(carboxylatomethyl)phenyl]acetate
CID 6931669
3-hydroxy-1-(3-methoxyphenyl)-4-methylpentan-2-one
CID 103455228
2-[3-(2-methoxyethyl)phenyl]acetyl chloride
CID 175188653
[3-(methoxycarbonyloxymethyl)phenyl]methyl methyl carbonate
CID 23220275
2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid
CID 21340968
benzyl 3-(3-methylphenyl)-2-oxopropanoate
CID 18370861
2-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]prop-2-enyl propanoate
CID 159926044
2-(3-propan-2-yloxyphenyl)acetyl chloride
CID 18333440

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(methoxymethyl)-2-oxobut-3-enyl]phenyl]methyl]-4-methylpent-1-en-3-one?
The IUPAC name of 2-[[3-[3-(methoxymethyl)-2-oxobut-3-enyl]phenyl]methyl]-4-methylpent-1-en-3-one (CID 166698618) is 2-[[3-[3-(methoxymethyl)-2-oxobut-3-enyl]phenyl]methyl]-4-methylpent-1-en-3-one.
What is the SMILES notation for 2-[[3-[3-(methoxymethyl)-2-oxobut-3-enyl]phenyl]methyl]-4-methylpent-1-en-3-one?
The canonical SMILES for 2-[[3-[3-(methoxymethyl)-2-oxobut-3-enyl]phenyl]methyl]-4-methylpent-1-en-3-one is C=C(COC)C(=O)Cc1cccc(CC(=C)C(=O)C(C)C)c1.
What is the InChIKey of 2-[[3-[3-(methoxymethyl)-2-oxobut-3-enyl]phenyl]methyl]-4-methylpent-1-en-3-one?
The InChIKey is RBWNVHXLTOVCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3/c1-13(2)19(21)14(3)9-16-7-6-8-17(10-16)11-18(20)15(4)12-22-5/h6-8,10,13H,3-4,9,11-12H2,1-2,5H3.
What are the key properties of 2-[[3-[3-(methoxymethyl)-2-oxobut-3-enyl]phenyl]methyl]-4-methylpent-1-en-3-one?
2-[[3-[3-(methoxymethyl)-2-oxobut-3-enyl]phenyl]methyl]-4-methylpent-1-en-3-one has a molecular weight of 300.40 g/mol, XLogP of 3.32, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(methoxymethyl)-2-oxobut-3-enyl]phenyl]methyl]-4-methylpent-1-en-3-one is sourced from PubChem (CID 166698618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).