3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid

C14H22O3 — CID 14241024

IUPAC3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
SMILESCC1(C)CCCC2(C)C=C(C(=O)O)C(O)CC12
InChIInChI=1S/C14H22O3/c1-13(2)5-4-6-14(3)8-9(12(16)17)10(15)7-11(13)14/h8,10-11,15H,4-7H2,1-3H3,(H,16,17)
InChIKeyLQZXAHKUYJVAAR-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.59
Rot. Bonds1

About 3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid

3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid (PubChem CID 14241024) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
PubChem CID14241024
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
SMILESCC1(C)CCCC2(C)C=C(C(=O)O)C(O)CC12
InChIInChI=1S/C14H22O3/c1-13(2)5-4-6-14(3)8-9(12(16)17)10(15)7-11(13)14/h8,10-11,15H,4-7H2,1-3H3,(H,16,17)
InChIKeyLQZXAHKUYJVAAR-UHFFFAOYSA-N
XLogP2.59
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid?
The IUPAC name of 3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid (CID 14241024) is 3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid is CC1(C)CCCC2(C)C=C(C(=O)O)C(O)CC12.
What is the InChIKey of 3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid?
The InChIKey is LQZXAHKUYJVAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-13(2)5-4-6-14(3)8-9(12(16)17)10(15)7-11(13)14/h8,10-11,15H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid?
3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid has a molecular weight of 238.33 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 14241024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).