3-(3-tert-butyl-6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)butanoic acid

C16H26O3 — CID 142626298

IUPAC3-(3-tert-butyl-6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)butanoic acid
SMILESCOC1=CCC(C)(C(C)(C)C)C=C1C(C)CC(=O)O
InChIInChI=1S/C16H26O3/c1-11(9-14(17)18)12-10-16(5,15(2,3)4)8-7-13(12)19-6/h7,10-11H,8-9H2,1-6H3,(H,17,18)
InChIKeyOIIINYUIFAIXPS-UHFFFAOYSA-N
MW266.38 g/mol
LogP4.01
Rot. Bonds4

About 3-(3-tert-butyl-6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)butanoic acid

3-(3-tert-butyl-6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)butanoic acid (PubChem CID 142626298) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 3-(3-tert-butyl-6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(3-tert-butyl-6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)butanoic acid
PubChem CID142626298
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name3-(3-tert-butyl-6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)butanoic acid
SMILESCOC1=CCC(C)(C(C)(C)C)C=C1C(C)CC(=O)O
InChIInChI=1S/C16H26O3/c1-11(9-14(17)18)12-10-16(5,15(2,3)4)8-7-13(12)19-6/h7,10-11H,8-9H2,1-6H3,(H,17,18)
InChIKeyOIIINYUIFAIXPS-UHFFFAOYSA-N
XLogP4.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(3-tert-butyl-6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-(3-methoxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetate
CID 53348316
Methyl 4-hydroxy-5,5,6,6-tetramethylcyclohexa-1,3-diene-1-carboxylate
CID 54676141
3-(3,5-Ditert-butyl-6-hydroxycyclohexa-1,5-dien-1-yl)propanoic acid
CID 66729300
4-Hexanoyloxy-2,6,6-trimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 68544123
2-But-3-en-1-yl-4-methoxy-2-methylbenzoic acid
CID 69324483
(3,5-Ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate
CID 70185343
2,3-Dimethyl-4-[5-(2-methylpent-2-enoxy)cyclohexa-1,5-dien-1-yl]butanoic acid
CID 90882214
5-(2,5-Dimethylcyclohexa-1,5-dien-1-yl)oxy-2,2-dimethylpentanoic acid
CID 139403831
2-(5-Methoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetic acid
CID 139765745
2-(3,4,5-Trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetic acid
CID 139765777
2-(4,5-Dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetic acid
CID 139765864
Methyl 2-(4,5-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetate
CID 139765888

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)butanoic acid?
The IUPAC name of 3-(3-tert-butyl-6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)butanoic acid (CID 142626298) is 3-(3-tert-butyl-6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)butanoic acid.
What is the SMILES notation for 3-(3-tert-butyl-6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)butanoic acid?
The canonical SMILES for 3-(3-tert-butyl-6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)butanoic acid is COC1=CCC(C)(C(C)(C)C)C=C1C(C)CC(=O)O.
What is the InChIKey of 3-(3-tert-butyl-6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)butanoic acid?
The InChIKey is OIIINYUIFAIXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-11(9-14(17)18)12-10-16(5,15(2,3)4)8-7-13(12)19-6/h7,10-11H,8-9H2,1-6H3,(H,17,18).
What are the key properties of 3-(3-tert-butyl-6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)butanoic acid?
3-(3-tert-butyl-6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)butanoic acid has a molecular weight of 266.38 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)butanoic acid is sourced from PubChem (CID 142626298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).