6-but-3-enyl-4-methoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid

C13H18O3 — CID 69324483

IUPAC6-but-3-enyl-4-methoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESC=CCCC1(C)C=C(OC)C=CC1C(=O)O
InChIInChI=1S/C13H18O3/c1-4-5-8-13(2)9-10(16-3)6-7-11(13)12(14)15/h4,6-7,9,11H,1,5,8H2,2-3H3,(H,14,15)
InChIKeyVODKLLBCOPIVCA-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.76
Rot. Bonds5

About 6-but-3-enyl-4-methoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid

6-but-3-enyl-4-methoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 69324483) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 6-but-3-enyl-4-methoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-but-3-enyl-4-methoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID69324483
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name6-but-3-enyl-4-methoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESC=CCCC1(C)C=C(OC)C=CC1C(=O)O
InChIInChI=1S/C13H18O3/c1-4-5-8-13(2)9-10(16-3)6-7-11(13)12(14)15/h4,6-7,9,11H,1,5,8H2,2-3H3,(H,14,15)
InChIKeyVODKLLBCOPIVCA-UHFFFAOYSA-N
XLogP2.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Fluoro-1-heptan-4-yl-4-hexanoyloxycyclohexa-2,4-diene-1-carboxylic acid
CID 21218342
3-(1-Fluoro-4-methoxycyclohexa-2,4-dien-1-yl)propanoic acid
CID 139712182
5-(Fluoromethyl)-4-hexoxycyclohexa-2,4-diene-1-carboxylic acid
CID 144483405
Methyl 2-(3-methoxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetate
CID 53348316
2-(6-Methoxy-2,6-dimethylinden-1-yl)propanoic acid
CID 19356670
1-Butyl-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 67343829
4-Acetyloxy-1-(1-ethoxy-1-oxopropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid
CID 67861010
4-Hydroxy-1-pentan-2-ylcyclohexa-2,4-diene-1-carboxylic acid
CID 67861040
2-(1-Hydroxy-4-methoxy-5,6-dimethylcyclohexa-2,4-dien-1-yl)acetic acid
CID 68438433
4-Hexanoyloxy-2,6,6-trimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 68544123
4,6-Diethoxy-6-propylcyclohexa-2,4-diene-1-carboxylic acid
CID 69381984
(1R)-4-acetyloxy-5-ethyl-1-hexan-2-ylcyclohexa-2,4-diene-1-carboxylic acid
CID 69824023

Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyl-4-methoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-but-3-enyl-4-methoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 69324483) is 6-but-3-enyl-4-methoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-but-3-enyl-4-methoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-but-3-enyl-4-methoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid is C=CCCC1(C)C=C(OC)C=CC1C(=O)O.
What is the InChIKey of 6-but-3-enyl-4-methoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is VODKLLBCOPIVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-5-8-13(2)9-10(16-3)6-7-11(13)12(14)15/h4,6-7,9,11H,1,5,8H2,2-3H3,(H,14,15).
What are the key properties of 6-but-3-enyl-4-methoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
6-but-3-enyl-4-methoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 222.28 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enyl-4-methoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 69324483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).