6-(4-carboxypentyl)-6,8-dimethyl-10-oxotricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid

C20H28O5 — CID 163043010

IUPAC6-(4-carboxypentyl)-6,8-dimethyl-10-oxotricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid
SMILESCC1=CC(=O)C23CC1C(C)(CCCC(C)C(=O)O)C2CCC3C(=O)O
InChIInChI=1S/C20H28O5/c1-11(17(22)23)5-4-8-19(3)14-10-20(16(21)9-12(14)2)13(18(24)25)6-7-15(19)20/h9,11,13-15H,4-8,10H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyHAFQCHYKJMFRGP-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.53
Rot. Bonds6

About 6-(4-carboxypentyl)-6,8-dimethyl-10-oxotricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid

6-(4-carboxypentyl)-6,8-dimethyl-10-oxotricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid (PubChem CID 163043010) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 6-(4-carboxypentyl)-6,8-dimethyl-10-oxotricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-carboxypentyl)-6,8-dimethyl-10-oxotricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid
PubChem CID163043010
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name6-(4-carboxypentyl)-6,8-dimethyl-10-oxotricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid
SMILESCC1=CC(=O)C23CC1C(C)(CCCC(C)C(=O)O)C2CCC3C(=O)O
InChIInChI=1S/C20H28O5/c1-11(17(22)23)5-4-8-19(3)14-10-20(16(21)9-12(14)2)13(18(24)25)6-7-15(19)20/h9,11,13-15H,4-8,10H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyHAFQCHYKJMFRGP-UHFFFAOYSA-N
XLogP3.53
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-(4-carboxypentyl)-6,8-dimethyl-10-oxotricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid with MolForge

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Related Compounds

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CID 71546129
(2R)-2-methyl-4-(3-methyl-3-bicyclo[3.3.1]nonanyl)butanoic acid
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(2R)-5-[(1S)-2,2-dimethyl-3-propan-2-ylidenecyclobutyl]-2-methylpentanoic acid
CID 67001246
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CID 73192063
cis-(1S,4S)-2,2-dimethyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 118343603
5-[(1R,5S,7S,9S,10R,11R)-11-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]-2-methylpentanoic acid
CID 134828023
(2R)-5-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-2-methylpentanoic acid
CID 53481525
3-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-2-methylpropanoic acid
CID 120541168
2-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pentanoic acid
CID 112511653
5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpentanoic acid
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(2R)-8-bromo-2-methyloctanoic acid
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Frequently Asked Questions

What is the IUPAC name of 6-(4-carboxypentyl)-6,8-dimethyl-10-oxotricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid?
The IUPAC name of 6-(4-carboxypentyl)-6,8-dimethyl-10-oxotricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid (CID 163043010) is 6-(4-carboxypentyl)-6,8-dimethyl-10-oxotricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid.
What is the SMILES notation for 6-(4-carboxypentyl)-6,8-dimethyl-10-oxotricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid?
The canonical SMILES for 6-(4-carboxypentyl)-6,8-dimethyl-10-oxotricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid is CC1=CC(=O)C23CC1C(C)(CCCC(C)C(=O)O)C2CCC3C(=O)O.
What is the InChIKey of 6-(4-carboxypentyl)-6,8-dimethyl-10-oxotricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid?
The InChIKey is HAFQCHYKJMFRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-11(17(22)23)5-4-8-19(3)14-10-20(16(21)9-12(14)2)13(18(24)25)6-7-15(19)20/h9,11,13-15H,4-8,10H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 6-(4-carboxypentyl)-6,8-dimethyl-10-oxotricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid?
6-(4-carboxypentyl)-6,8-dimethyl-10-oxotricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid has a molecular weight of 348.44 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-carboxypentyl)-6,8-dimethyl-10-oxotricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid is sourced from PubChem (CID 163043010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).