4-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]butanoic acid

C18H30O2 — CID 18503901

IUPAC4-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]butanoic acid
SMILESCC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]([C@@H]31)[C@@H]2CCCC(=O)O
InChIInChI=1S/C18H30O2/c1-17(2)10-5-11-18(3)13(6-4-7-15(19)20)12-8-9-14(18)16(12)17/h12-14,16H,4-11H2,1-3H3,(H,19,20)/t12-,13+,14-,16+,18-/m1/s1
InChIKeyOOIIPMKMMHXCIM-WVYJYSKYSA-N
MW278.44 g/mol
LogP4.73
Rot. Bonds4

About 4-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]butanoic acid

4-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]butanoic acid (PubChem CID 18503901) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 4-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]butanoic acid.

Molecular Properties

Compound Name4-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]butanoic acid
PubChem CID18503901
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name4-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]butanoic acid
SMILESCC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]([C@@H]31)[C@@H]2CCCC(=O)O
InChIInChI=1S/C18H30O2/c1-17(2)10-5-11-18(3)13(6-4-7-15(19)20)12-8-9-14(18)16(12)17/h12-14,16H,4-11H2,1-3H3,(H,19,20)/t12-,13+,14-,16+,18-/m1/s1
InChIKeyOOIIPMKMMHXCIM-WVYJYSKYSA-N
XLogP4.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]butanoic acid?
The IUPAC name of 4-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]butanoic acid (CID 18503901) is 4-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]butanoic acid.
What is the SMILES notation for 4-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]butanoic acid?
The canonical SMILES for 4-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]butanoic acid is CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]([C@@H]31)[C@@H]2CCCC(=O)O.
What is the InChIKey of 4-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]butanoic acid?
The InChIKey is OOIIPMKMMHXCIM-WVYJYSKYSA-N. The full InChI is InChI=1S/C18H30O2/c1-17(2)10-5-11-18(3)13(6-4-7-15(19)20)12-8-9-14(18)16(12)17/h12-14,16H,4-11H2,1-3H3,(H,19,20)/t12-,13+,14-,16+,18-/m1/s1.
What are the key properties of 4-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]butanoic acid?
4-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]butanoic acid has a molecular weight of 278.44 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S,7R,8S,9R)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]butanoic acid is sourced from PubChem (CID 18503901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).