5-(4-ethoxy-3-oxo-2-propan-2-yloxybutyl)-2-methoxy-4-methylcyclohexa-1,5-diene-1-carboxylic acid

C18H28O6 — CID 163917103

IUPAC5-(4-ethoxy-3-oxo-2-propan-2-yloxybutyl)-2-methoxy-4-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCCOCC(=O)C(CC1=CC(C(=O)O)=C(OC)CC1C)OC(C)C
InChIInChI=1S/C18H28O6/c1-6-23-10-15(19)17(24-11(2)3)9-13-8-14(18(20)21)16(22-5)7-12(13)4/h8,11-12,17H,6-7,9-10H2,1-5H3,(H,20,21)
InChIKeyQXFJTCBBZHRZJY-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.73
Rot. Bonds10

About 5-(4-ethoxy-3-oxo-2-propan-2-yloxybutyl)-2-methoxy-4-methylcyclohexa-1,5-diene-1-carboxylic acid

5-(4-ethoxy-3-oxo-2-propan-2-yloxybutyl)-2-methoxy-4-methylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 163917103) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is 5-(4-ethoxy-3-oxo-2-propan-2-yloxybutyl)-2-methoxy-4-methylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-(4-ethoxy-3-oxo-2-propan-2-yloxybutyl)-2-methoxy-4-methylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID163917103
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name5-(4-ethoxy-3-oxo-2-propan-2-yloxybutyl)-2-methoxy-4-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCCOCC(=O)C(CC1=CC(C(=O)O)=C(OC)CC1C)OC(C)C
InChIInChI=1S/C18H28O6/c1-6-23-10-15(19)17(24-11(2)3)9-13-8-14(18(20)21)16(22-5)7-12(13)4/h8,11-12,17H,6-7,9-10H2,1-5H3,(H,20,21)
InChIKeyQXFJTCBBZHRZJY-UHFFFAOYSA-N
XLogP2.73
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(4-ethoxy-3-oxo-2-propan-2-yloxybutyl)-2-methoxy-4-methylcyclohexa-1,5-diene-1-carboxylic 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

APE1/Ref-1 Redox Inhibitor APX3330
CID 6439397
Violapyrone D
CID 72947853
Monocycloalternarene C
CID 72704676
(1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,7,14-trione
CID 118709293
(1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,14-dione
CID 118709295
Hainanmycin A
CID 139591226
(E)-6-[(1R,2R,6R)-3,6-dihydroxy-4-methoxy-2-methyl-5-oxocyclohex-3-en-1-yl]-4-methylhex-3-enoic acid
CID 90670778
(2Z)-2-[(4aR,5S,8aR)-5-acetyloxy-3,8a-dihydroxy-4a,8-dimethyl-6-oxo-1,5-dihydronaphthalen-2-ylidene]propanoic acid
CID 164609945
Azanigerone C
CID 122198271
Alternapyrone D
CID 139591186
Dahliane J
CID 146683326
Lagunapyrone E
CID 156581532

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxy-3-oxo-2-propan-2-yloxybutyl)-2-methoxy-4-methylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 5-(4-ethoxy-3-oxo-2-propan-2-yloxybutyl)-2-methoxy-4-methylcyclohexa-1,5-diene-1-carboxylic acid (CID 163917103) is 5-(4-ethoxy-3-oxo-2-propan-2-yloxybutyl)-2-methoxy-4-methylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 5-(4-ethoxy-3-oxo-2-propan-2-yloxybutyl)-2-methoxy-4-methylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 5-(4-ethoxy-3-oxo-2-propan-2-yloxybutyl)-2-methoxy-4-methylcyclohexa-1,5-diene-1-carboxylic acid is CCOCC(=O)C(CC1=CC(C(=O)O)=C(OC)CC1C)OC(C)C.
What is the InChIKey of 5-(4-ethoxy-3-oxo-2-propan-2-yloxybutyl)-2-methoxy-4-methylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is QXFJTCBBZHRZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O6/c1-6-23-10-15(19)17(24-11(2)3)9-13-8-14(18(20)21)16(22-5)7-12(13)4/h8,11-12,17H,6-7,9-10H2,1-5H3,(H,20,21).
What are the key properties of 5-(4-ethoxy-3-oxo-2-propan-2-yloxybutyl)-2-methoxy-4-methylcyclohexa-1,5-diene-1-carboxylic acid?
5-(4-ethoxy-3-oxo-2-propan-2-yloxybutyl)-2-methoxy-4-methylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 340.42 g/mol, XLogP of 2.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxy-3-oxo-2-propan-2-yloxybutyl)-2-methoxy-4-methylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 163917103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).