3-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid

C17H28O2 — CID 18523707

IUPAC3-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid
SMILESCC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]([C@@H]31)[C@@H]2CCC(=O)O
InChIInChI=1S/C17H28O2/c1-16(2)9-4-10-17(3)12(7-8-14(18)19)11-5-6-13(17)15(11)16/h11-13,15H,4-10H2,1-3H3,(H,18,19)/t11-,12+,13-,15+,17-/m1/s1
InChIKeyDIQMRCZJHDUJIW-JINKPPJBSA-N
MW264.41 g/mol
LogP4.34
Rot. Bonds3

About 3-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid

3-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid (PubChem CID 18523707) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 3-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid
PubChem CID18523707
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name3-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid
SMILESCC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]([C@@H]31)[C@@H]2CCC(=O)O
InChIInChI=1S/C17H28O2/c1-16(2)9-4-10-17(3)12(7-8-14(18)19)11-5-6-13(17)15(11)16/h11-13,15H,4-10H2,1-3H3,(H,18,19)/t11-,12+,13-,15+,17-/m1/s1
InChIKeyDIQMRCZJHDUJIW-JINKPPJBSA-N
XLogP4.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid with MolForge

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Related Compounds

Bicyclo(2.2.1)heptane-2-carboxylic acid, 3,3-dimethyl-
CID 99843
Bicyclo[2.2.1]heptane-2-carboxylic acid
CID 79113
Norborn-2-ylacetic acid
CID 79139
(3R)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid
CID 18503908
(3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid
CID 18523712
Isolongifolic acid
CID 11831435
Bicyclo(3.2.1)octane-3-carboxylic acid, 3-ethyl-
CID 13370226
rac-2-((1R,2S,4S)-bicyclo(2.2.1)heptan-2-yl)acetic acid
CID 21674516
octahydro-4,7-methano-1H-indene-2-carboxylic acid
CID 98132
2-Methylbicyclo(2.2.1)heptane-2-carboxylic acid
CID 122552
Tricyclo(5.2.1.0,2,6)decane-2-carboxylic acid
CID 574763
rac-(1R,2R,4S)-bicyclo(2.2.1)heptane-2-carboxylic acid
CID 946560

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid?
The IUPAC name of 3-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid (CID 18523707) is 3-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid.
What is the SMILES notation for 3-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid?
The canonical SMILES for 3-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid is CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]([C@@H]31)[C@@H]2CCC(=O)O.
What is the InChIKey of 3-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid?
The InChIKey is DIQMRCZJHDUJIW-JINKPPJBSA-N. The full InChI is InChI=1S/C17H28O2/c1-16(2)9-4-10-17(3)12(7-8-14(18)19)11-5-6-13(17)15(11)16/h11-13,15H,4-10H2,1-3H3,(H,18,19)/t11-,12+,13-,15+,17-/m1/s1.
What are the key properties of 3-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid?
3-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid has a molecular weight of 264.41 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid is sourced from PubChem (CID 18523707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).