ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one

C16H20O3 — CID 145367906

IUPACethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
SMILESC=C/C=C(\C=C)c1cc(O)c(O)c(=O)cc1C.CC
InChIInChI=1S/C14H14O3.C2H6/c1-4-6-10(5-2)11-8-13(16)14(17)12(15)7-9(11)3;1-2/h4-8H,1-2H2,3H3,(H2,15,16,17);1-2H3/b10-6+;
InChIKeyDTPHOESRKYSFSK-AAGWESIMSA-N
MW260.33 g/mol
LogP3.55
Rot. Bonds3

About ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one

ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one (PubChem CID 145367906) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Nameethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
PubChem CID145367906
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Nameethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
SMILESC=C/C=C(\C=C)c1cc(O)c(O)c(=O)cc1C.CC
InChIInChI=1S/C14H14O3.C2H6/c1-4-6-10(5-2)11-8-13(16)14(17)12(15)7-9(11)3;1-2/h4-8H,1-2H2,3H3,(H2,15,16,17);1-2H3/b10-6+;
InChIKeyDTPHOESRKYSFSK-AAGWESIMSA-N
XLogP3.55
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one 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

2,3-dihydroxy-6-methyl-5-[1-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
CID 163641474
2-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-4-phenylphenol
CID 142206272
2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7-trihydroxychromen-4-one;propane
CID 177001547
5-(2-cyclohexylacetyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
CID 118722295
2,3-dihydroxy-6-methyl-5-(4-nitrobenzoyl)cyclohepta-2,4,6-trien-1-one
CID 137253741
2-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1H-pyridin-4-one
CID 143874745
ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]benzaldehyde
CID 142005838
1-bromo-2-[(3E)-hexa-1,3,5-trien-3-yl]benzene;ethane
CID 145141149
2-[(3E)-hexa-1,3,5-trien-3-yl]-4-methyl-1-(trifluoromethoxy)benzene
CID 143192920
ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1H-quinolin-4-one
CID 143826563
N-[(2,4-dimethylphenyl)methyl]-3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxamide
CID 155279314
2,3-dihydroxy-6-methyl-5-(pyrene-1-carbonyl)cyclohepta-2,4,6-trien-1-one
CID 155565217

Frequently Asked Questions

What is the IUPAC name of ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one (CID 145367906) is ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one is C=C/C=C(\C=C)c1cc(O)c(O)c(=O)cc1C.CC.
What is the InChIKey of ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The InChIKey is DTPHOESRKYSFSK-AAGWESIMSA-N. The full InChI is InChI=1S/C14H14O3.C2H6/c1-4-6-10(5-2)11-8-13(16)14(17)12(15)7-9(11)3;1-2/h4-8H,1-2H2,3H3,(H2,15,16,17);1-2H3/b10-6+;.
What are the key properties of ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one has a molecular weight of 260.33 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 145367906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).