3-methyl-5-(5-methylcyclopenta-1,3-dien-1-yl)-10-oxatricyclo[5.3.0.01,3]deca-4,6-diene-8-carboxylic acid

C17H18O3 — CID 90944660

IUPAC3-methyl-5-(5-methylcyclopenta-1,3-dien-1-yl)-10-oxatricyclo[5.3.0.01,3]deca-4,6-diene-8-carboxylic acid
SMILESCC1C=CC=C1C1=CC2(C)CC23OCC(C(=O)O)C3=C1
InChIInChI=1S/C17H18O3/c1-10-4-3-5-12(10)11-6-14-13(15(18)19)8-20-17(14)9-16(17,2)7-11/h3-7,10,13H,8-9H2,1-2H3,(H,18,19)
InChIKeyAKCHIQRKUSCSBM-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.86
Rot. Bonds2

About 3-methyl-5-(5-methylcyclopenta-1,3-dien-1-yl)-10-oxatricyclo[5.3.0.01,3]deca-4,6-diene-8-carboxylic acid

3-methyl-5-(5-methylcyclopenta-1,3-dien-1-yl)-10-oxatricyclo[5.3.0.01,3]deca-4,6-diene-8-carboxylic acid (PubChem CID 90944660) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-methyl-5-(5-methylcyclopenta-1,3-dien-1-yl)-10-oxatricyclo[5.3.0.01,3]deca-4,6-diene-8-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(5-methylcyclopenta-1,3-dien-1-yl)-10-oxatricyclo[5.3.0.01,3]deca-4,6-diene-8-carboxylic acid
PubChem CID90944660
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name3-methyl-5-(5-methylcyclopenta-1,3-dien-1-yl)-10-oxatricyclo[5.3.0.01,3]deca-4,6-diene-8-carboxylic acid
SMILESCC1C=CC=C1C1=CC2(C)CC23OCC(C(=O)O)C3=C1
InChIInChI=1S/C17H18O3/c1-10-4-3-5-12(10)11-6-14-13(15(18)19)8-20-17(14)9-16(17,2)7-11/h3-7,10,13H,8-9H2,1-2H3,(H,18,19)
InChIKeyAKCHIQRKUSCSBM-UHFFFAOYSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cobalt;1-cyclopenta-1,3-dien-1-yl-5-methylcyclopenta-1,3-diene
CID 174568415
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CID 141402416
(3'aS,4'S)-4',6',6'-trimethylspiro[1,3-dioxolane-2,7'-3a,4-dihydroindene]-5'-one
CID 15309697
ethane;4-(5-methylcyclopenta-1,3-dien-1-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 166475499
1-[(1S,6R)-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-methylcyclohexa-2,4-dien-1-yl]propan-1-one
CID 14938241
1-[(1S,6R)-5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]ethanone
CID 11022139
1-deuteriocyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 176902272
1H-benzo[7]annulene-1-carboxylic acid
CID 140604884
(3aR)-3,3-dimethyl-3a,4-dihydro-2-benzofuran-1-one
CID 162914428
2-hydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 67780854
2,2-dimethyl-3,4,8,8a-tetrahydrochromene-8-carboxylic acid
CID 163558508
(2R,3R)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid
CID 89358150

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(5-methylcyclopenta-1,3-dien-1-yl)-10-oxatricyclo[5.3.0.01,3]deca-4,6-diene-8-carboxylic acid?
The IUPAC name of 3-methyl-5-(5-methylcyclopenta-1,3-dien-1-yl)-10-oxatricyclo[5.3.0.01,3]deca-4,6-diene-8-carboxylic acid (CID 90944660) is 3-methyl-5-(5-methylcyclopenta-1,3-dien-1-yl)-10-oxatricyclo[5.3.0.01,3]deca-4,6-diene-8-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(5-methylcyclopenta-1,3-dien-1-yl)-10-oxatricyclo[5.3.0.01,3]deca-4,6-diene-8-carboxylic acid?
The canonical SMILES for 3-methyl-5-(5-methylcyclopenta-1,3-dien-1-yl)-10-oxatricyclo[5.3.0.01,3]deca-4,6-diene-8-carboxylic acid is CC1C=CC=C1C1=CC2(C)CC23OCC(C(=O)O)C3=C1.
What is the InChIKey of 3-methyl-5-(5-methylcyclopenta-1,3-dien-1-yl)-10-oxatricyclo[5.3.0.01,3]deca-4,6-diene-8-carboxylic acid?
The InChIKey is AKCHIQRKUSCSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-10-4-3-5-12(10)11-6-14-13(15(18)19)8-20-17(14)9-16(17,2)7-11/h3-7,10,13H,8-9H2,1-2H3,(H,18,19).
What are the key properties of 3-methyl-5-(5-methylcyclopenta-1,3-dien-1-yl)-10-oxatricyclo[5.3.0.01,3]deca-4,6-diene-8-carboxylic acid?
3-methyl-5-(5-methylcyclopenta-1,3-dien-1-yl)-10-oxatricyclo[5.3.0.01,3]deca-4,6-diene-8-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(5-methylcyclopenta-1,3-dien-1-yl)-10-oxatricyclo[5.3.0.01,3]deca-4,6-diene-8-carboxylic acid is sourced from PubChem (CID 90944660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).