2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]butanoic acid

C18H22O4 — CID 67083856

IUPAC2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]butanoic acid
SMILESCCC(=Cc1ccc(C=CC(=O)OC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C18H22O4/c1-5-15(17(20)21)12-14-8-6-13(7-9-14)10-11-16(19)22-18(2,3)4/h6-12H,5H2,1-4H3,(H,20,21)
InChIKeyPMHHUGGTBASQOF-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.92
Rot. Bonds5

About 2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]butanoic acid

2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]butanoic acid (PubChem CID 67083856) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]butanoic acid
PubChem CID67083856
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]butanoic acid
SMILESCCC(=Cc1ccc(C=CC(=O)OC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C18H22O4/c1-5-15(17(20)21)12-14-8-6-13(7-9-14)10-11-16(19)22-18(2,3)4/h6-12H,5H2,1-4H3,(H,20,21)
InChIKeyPMHHUGGTBASQOF-UHFFFAOYSA-N
XLogP3.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate
CID 101415549
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
tert-butyl 3-(4-formylphenyl)prop-2-enoate
CID 54147604
2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanylacetic acid
CID 54350182
tert-butyl (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89400379
tert-butyl 3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoate
CID 151965214
tert-butyl (E)-3-[4-(4-pentoxyphenyl)phenyl]prop-2-enoate
CID 22925871
tert-butyl 3-(4-cyanophenyl)prop-2-enoate
CID 66690910
tert-butyl (E)-3-[4-[1,1-bis(4-acetyloxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoate
CID 86623314
tert-butyl (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 130331817
2-methylpentan-2-yl (E)-3-phenylprop-2-enoate
CID 143882607

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]butanoic acid?
The IUPAC name of 2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]butanoic acid (CID 67083856) is 2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]butanoic acid.
What is the SMILES notation for 2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]butanoic acid?
The canonical SMILES for 2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]butanoic acid is CCC(=Cc1ccc(C=CC(=O)OC(C)(C)C)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]butanoic acid?
The InChIKey is PMHHUGGTBASQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-5-15(17(20)21)12-14-8-6-13(7-9-14)10-11-16(19)22-18(2,3)4/h6-12H,5H2,1-4H3,(H,20,21).
What are the key properties of 2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]butanoic acid?
2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]butanoic acid has a molecular weight of 302.37 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]butanoic acid is sourced from PubChem (CID 67083856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).