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

C12H16O4 — CID 151417601

IUPAC3-(3,4-dimethoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid
SMILESCOC1C=C(C=CC(=O)O)C=CC1(C)OC
InChIInChI=1S/C12H16O4/c1-12(16-3)7-6-9(4-5-11(13)14)8-10(12)15-2/h4-8,10H,1-3H3,(H,13,14)
InChIKeyOZVSBXQKDGULRU-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.54
Rot. Bonds4

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

3-(3,4-dimethoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid (PubChem CID 151417601) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-(3,4-dimethoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid
PubChem CID151417601
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3-(3,4-dimethoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid
SMILESCOC1C=C(C=CC(=O)O)C=CC1(C)OC
InChIInChI=1S/C12H16O4/c1-12(16-3)7-6-9(4-5-11(13)14)8-10(12)15-2/h4-8,10H,1-3H3,(H,13,14)
InChIKeyOZVSBXQKDGULRU-UHFFFAOYSA-N
XLogP1.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.54
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

3-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid
CID 142791124
4-hydroxy-3,4-dimethoxycyclohexa-1,5-diene-1-carbaldehyde
CID 86650355
(E)-3-(3,3,4,4-tetrahydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid
CID 142701690
4-hydroxy-3-methoxy-4-(methoxymethoxy)cyclohexa-1,5-diene-1-carbaldehyde
CID 139713616
3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoic acid
CID 53405830
(E)-3-(5-methoxyfuran-2-yl)prop-2-enoic acid
CID 130334856
3-(4-amino-3-benzylidene-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid
CID 69411628
3-(3-amino-5-methoxy-2-pyridinyl)prop-2-enoic acid
CID 68925502
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;methane
CID 134814304
CID 69129935
CID 69129935
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane
CID 142856131

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid?
The IUPAC name of 3-(3,4-dimethoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid (CID 151417601) is 3-(3,4-dimethoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(3,4-dimethoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid?
The canonical SMILES for 3-(3,4-dimethoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid is COC1C=C(C=CC(=O)O)C=CC1(C)OC.
What is the InChIKey of 3-(3,4-dimethoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid?
The InChIKey is OZVSBXQKDGULRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-12(16-3)7-6-9(4-5-11(13)14)8-10(12)15-2/h4-8,10H,1-3H3,(H,13,14).
What are the key properties of 3-(3,4-dimethoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid?
3-(3,4-dimethoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid is sourced from PubChem (CID 151417601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).