2,3-dimethyl-4-[5-(2-methylpent-2-enoxy)cyclohexa-1,5-dien-1-yl]butanoic acid

C18H28O3 — CID 90882214

IUPAC2,3-dimethyl-4-[5-(2-methylpent-2-enoxy)cyclohexa-1,5-dien-1-yl]butanoic acid
SMILESCCC=C(C)COC1=CC(CC(C)C(C)C(=O)O)=CCC1
InChIInChI=1S/C18H28O3/c1-5-7-13(2)12-21-17-9-6-8-16(11-17)10-14(3)15(4)18(19)20/h7-8,11,14-15H,5-6,9-10,12H2,1-4H3,(H,19,20)
InChIKeyDZCCZNWEHMIGNM-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.71
Rot. Bonds8

About 2,3-dimethyl-4-[5-(2-methylpent-2-enoxy)cyclohexa-1,5-dien-1-yl]butanoic acid

2,3-dimethyl-4-[5-(2-methylpent-2-enoxy)cyclohexa-1,5-dien-1-yl]butanoic acid (PubChem CID 90882214) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2,3-dimethyl-4-[5-(2-methylpent-2-enoxy)cyclohexa-1,5-dien-1-yl]butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[5-(2-methylpent-2-enoxy)cyclohexa-1,5-dien-1-yl]butanoic acid
PubChem CID90882214
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name2,3-dimethyl-4-[5-(2-methylpent-2-enoxy)cyclohexa-1,5-dien-1-yl]butanoic acid
SMILESCCC=C(C)COC1=CC(CC(C)C(C)C(=O)O)=CCC1
InChIInChI=1S/C18H28O3/c1-5-7-13(2)12-21-17-9-6-8-16(11-17)10-14(3)15(4)18(19)20/h7-8,11,14-15H,5-6,9-10,12H2,1-4H3,(H,19,20)
InChIKeyDZCCZNWEHMIGNM-UHFFFAOYSA-N
XLogP4.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3-dimethyl-4-[5-(2-methylpent-2-enoxy)cyclohexa-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

5-Methyl-3-(2-methylbutyl)-6-pentan-2-ylpyran-2-one
CID 156581621
4-Methylpentyl 3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoate
CID 162816947
(E)-7-(4-methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid
CID 24150628
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
(7E,9Z,11S,12R)-12-[(E,4S,5R)-5-hydroxy-4-methylhex-2-en-2-yl]-11-methyl-1-oxacyclododeca-7,9-dien-2-one
CID 49836214
4-Hydroxy-6-methyl-3-pentan-2-ylpyran-2-one
CID 85558323
[(1R)-3-methylcyclohex-2-en-1-yl] (3R)-3,7-dimethyloct-6-enoate
CID 10849244
Ethyl 2-ethoxy-4-ethyl-5-methylcyclopenta-1,3-diene-1-carboxylate
CID 15749218
(E)-7-(1-propoxycyclohexa-2,4-dien-1-yl)hept-6-enoic acid
CID 18795068
16-(6-Ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6-hydroxy-2,6,10,14-tetramethylhexadecanoic acid
CID 24996188
9-Acetyloxy-4-methyl-8-methylidenedec-6-enoic acid
CID 54548461

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[5-(2-methylpent-2-enoxy)cyclohexa-1,5-dien-1-yl]butanoic acid?
The IUPAC name of 2,3-dimethyl-4-[5-(2-methylpent-2-enoxy)cyclohexa-1,5-dien-1-yl]butanoic acid (CID 90882214) is 2,3-dimethyl-4-[5-(2-methylpent-2-enoxy)cyclohexa-1,5-dien-1-yl]butanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[5-(2-methylpent-2-enoxy)cyclohexa-1,5-dien-1-yl]butanoic acid?
The canonical SMILES for 2,3-dimethyl-4-[5-(2-methylpent-2-enoxy)cyclohexa-1,5-dien-1-yl]butanoic acid is CCC=C(C)COC1=CC(CC(C)C(C)C(=O)O)=CCC1.
What is the InChIKey of 2,3-dimethyl-4-[5-(2-methylpent-2-enoxy)cyclohexa-1,5-dien-1-yl]butanoic acid?
The InChIKey is DZCCZNWEHMIGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-5-7-13(2)12-21-17-9-6-8-16(11-17)10-14(3)15(4)18(19)20/h7-8,11,14-15H,5-6,9-10,12H2,1-4H3,(H,19,20).
What are the key properties of 2,3-dimethyl-4-[5-(2-methylpent-2-enoxy)cyclohexa-1,5-dien-1-yl]butanoic acid?
2,3-dimethyl-4-[5-(2-methylpent-2-enoxy)cyclohexa-1,5-dien-1-yl]butanoic acid has a molecular weight of 292.42 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[5-(2-methylpent-2-enoxy)cyclohexa-1,5-dien-1-yl]butanoic acid is sourced from PubChem (CID 90882214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).