3-(12-methyl-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl)propanoic acid

C23H36O2 — CID 143867871

IUPAC3-(12-methyl-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl)propanoic acid
SMILESCC12CCCCC1CCC1C2CCC23CC(CCC(=O)O)C2CCC13
InChIInChI=1S/C23H36O2/c1-22-12-3-2-4-16(22)6-7-17-19(22)11-13-23-14-15(5-10-21(24)25)18(23)8-9-20(17)23/h15-20H,2-14H2,1H3,(H,24,25)
InChIKeyNKLOOAXUYJNNCU-UHFFFAOYSA-N
MW344.54 g/mol
LogP5.90
Rot. Bonds3

About 3-(12-methyl-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl)propanoic acid

3-(12-methyl-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl)propanoic acid (PubChem CID 143867871) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is 3-(12-methyl-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl)propanoic acid.

Molecular Properties

Compound Name3-(12-methyl-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl)propanoic acid
PubChem CID143867871
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name3-(12-methyl-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl)propanoic acid
SMILESCC12CCCCC1CCC1C2CCC23CC(CCC(=O)O)C2CCC13
InChIInChI=1S/C23H36O2/c1-22-12-3-2-4-16(22)6-7-17-19(22)11-13-23-14-15(5-10-21(24)25)18(23)8-9-20(17)23/h15-20H,2-14H2,1H3,(H,24,25)
InChIKeyNKLOOAXUYJNNCU-UHFFFAOYSA-N
XLogP5.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(5R,6S,8S,12S,15R,17S)-12-methyl-15-(piperidin-4-ylamino)-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl]propanoic acid
CID 70827955
3-[(1S,2S,4aS,4bS,8aR,10aR)-2-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanoic acid
CID 122398799
bis(4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid);ethane
CID 143727484
11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadecane
CID 172568187
(5R,6R,13S,18R)-13-methyl-6-propylpentacyclo[10.8.0.02,9.05,9.013,18]icosane
CID 123728244
6-[(10S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid
CID 145266290
(1R,2S,5S,13S,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane
CID 173088711
(5S,10R,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane
CID 142981610
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;methylcyclopropane
CID 145259153
acetylene;4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid;ethene
CID 145266334
1-[(5R,8R,9S,10S,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 22213858
(8R,9S,10S,13S,14S)-13-ethyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 70066274

Frequently Asked Questions

What is the IUPAC name of 3-(12-methyl-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl)propanoic acid?
The IUPAC name of 3-(12-methyl-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl)propanoic acid (CID 143867871) is 3-(12-methyl-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl)propanoic acid.
What is the SMILES notation for 3-(12-methyl-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl)propanoic acid?
The canonical SMILES for 3-(12-methyl-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl)propanoic acid is CC12CCCCC1CCC1C2CCC23CC(CCC(=O)O)C2CCC13.
What is the InChIKey of 3-(12-methyl-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl)propanoic acid?
The InChIKey is NKLOOAXUYJNNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O2/c1-22-12-3-2-4-16(22)6-7-17-19(22)11-13-23-14-15(5-10-21(24)25)18(23)8-9-20(17)23/h15-20H,2-14H2,1H3,(H,24,25).
What are the key properties of 3-(12-methyl-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl)propanoic acid?
3-(12-methyl-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl)propanoic acid has a molecular weight of 344.54 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-methyl-6-pentacyclo[9.8.0.02,8.05,8.012,17]nonadecanyl)propanoic acid is sourced from PubChem (CID 143867871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).