3-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid

C11H14O3 — CID 142791124

IUPAC3-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid
SMILESCOC1(C)C=CC(C=CC(=O)O)=CC1
InChIInChI=1S/C11H14O3/c1-11(14-2)7-5-9(6-8-11)3-4-10(12)13/h3-7H,8H2,1-2H3,(H,12,13)
InChIKeyFXPXZGVBXYEYLV-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.92
Rot. Bonds3

About 3-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid

3-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid (PubChem CID 142791124) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid
PubChem CID142791124
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name3-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid
SMILESCOC1(C)C=CC(C=CC(=O)O)=CC1
InChIInChI=1S/C11H14O3/c1-11(14-2)7-5-9(6-8-11)3-4-10(12)13/h3-7H,8H2,1-2H3,(H,12,13)
InChIKeyFXPXZGVBXYEYLV-UHFFFAOYSA-N
XLogP1.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid
CID 151417601
(E)-1,3-bis(4,4-dimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-one
CID 18339304
4-[4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]but-3-en-2-one
CID 70260588
(E)-3-(3,3,4,4-tetrahydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid
CID 142701690
N-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
CID 70575378
1-acetyloxy-4-(2-phenylethenyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 70447229
[4-(2-phenylethenyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate
CID 70209671
3-(4-amino-3-benzylidene-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid
CID 69411628
(1S,5R)-1-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
CID 142768883
3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-3-methylbutan-2-one
CID 70947564
(E)-but-2-enedioic acid;cyclohexa-2,5-diene-1,4-dione
CID 67262273
(E)-3-methoxyprop-2-enoic acid;pyrrolidine-2,5-dione
CID 122469837

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid?
The IUPAC name of 3-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid (CID 142791124) is 3-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid?
The canonical SMILES for 3-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid is COC1(C)C=CC(C=CC(=O)O)=CC1.
What is the InChIKey of 3-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid?
The InChIKey is FXPXZGVBXYEYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-11(14-2)7-5-9(6-8-11)3-4-10(12)13/h3-7H,8H2,1-2H3,(H,12,13).
What are the key properties of 3-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid?
3-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid has a molecular weight of 194.23 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid is sourced from PubChem (CID 142791124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).