5-(4-carboxy-3-methylbutyl)-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

C20H32O5 — CID 56776389

IUPAC5-(4-carboxy-3-methylbutyl)-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILESCC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(O)CC21)CC(=O)O
InChIInChI=1S/C20H32O5/c1-12(9-17(22)23)5-7-19(3)13(2)6-8-20(4)15(18(24)25)10-14(21)11-16(19)20/h10,12-14,16,21H,5-9,11H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyWKLBQXBQKCRIRS-UHFFFAOYSA-N
MW352.47 g/mol
LogP3.71
Rot. Bonds6

About 5-(4-carboxy-3-methylbutyl)-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

5-(4-carboxy-3-methylbutyl)-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid (PubChem CID 56776389) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is 5-(4-carboxy-3-methylbutyl)-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-(4-carboxy-3-methylbutyl)-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
PubChem CID56776389
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name5-(4-carboxy-3-methylbutyl)-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILESCC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(O)CC21)CC(=O)O
InChIInChI=1S/C20H32O5/c1-12(9-17(22)23)5-7-19(3)13(2)6-8-20(4)15(18(24)25)10-14(21)11-16(19)20/h10,12-14,16,21H,5-9,11H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyWKLBQXBQKCRIRS-UHFFFAOYSA-N
XLogP3.71
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-carboxy-3-methylbutyl)-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The IUPAC name of 5-(4-carboxy-3-methylbutyl)-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid (CID 56776389) is 5-(4-carboxy-3-methylbutyl)-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 5-(4-carboxy-3-methylbutyl)-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 5-(4-carboxy-3-methylbutyl)-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid is CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(O)CC21)CC(=O)O.
What is the InChIKey of 5-(4-carboxy-3-methylbutyl)-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The InChIKey is WKLBQXBQKCRIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O5/c1-12(9-17(22)23)5-7-19(3)13(2)6-8-20(4)15(18(24)25)10-14(21)11-16(19)20/h10,12-14,16,21H,5-9,11H2,1-4H3,(H,22,23)(H,24,25).
What are the key properties of 5-(4-carboxy-3-methylbutyl)-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
5-(4-carboxy-3-methylbutyl)-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid has a molecular weight of 352.47 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-carboxy-3-methylbutyl)-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 56776389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).