2-(3,4-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-3-hydroxypropanoic acid

C15H24O3 — CID 167531202

IUPAC2-(3,4-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-3-hydroxypropanoic acid
SMILESCC1CC(C(CO)C(=O)O)C2=C(CCCC2)C1C
InChIInChI=1S/C15H24O3/c1-9-7-13(14(8-16)15(17)18)12-6-4-3-5-11(12)10(9)2/h9-10,13-14,16H,3-8H2,1-2H3,(H,17,18)
InChIKeyXFEZGGYCQMXZHJ-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.84
Rot. Bonds3

About 2-(3,4-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-3-hydroxypropanoic acid

2-(3,4-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-3-hydroxypropanoic acid (PubChem CID 167531202) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 2-(3,4-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-(3,4-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-3-hydroxypropanoic acid
PubChem CID167531202
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name2-(3,4-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-3-hydroxypropanoic acid
SMILESCC1CC(C(CO)C(=O)O)C2=C(CCCC2)C1C
InChIInChI=1S/C15H24O3/c1-9-7-13(14(8-16)15(17)18)12-6-4-3-5-11(12)10(9)2/h9-10,13-14,16H,3-8H2,1-2H3,(H,17,18)
InChIKeyXFEZGGYCQMXZHJ-UHFFFAOYSA-N
XLogP2.84
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,5,6,7,8-Octahydronaphthalene-2-carboxylic acid
CID 13554228
2-[(1S,5S)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetate
CID 134972571
methyl (1S,2S,3S,8aS)-2-hydroxy-3-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 139095690
methyl (1R,2R,3R,8aR)-3-ethyl-2-hydroxy-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 139095691
3-Hydroxy-3-(2,2,4-trimethylcyclohex-3-enyl)propionic acid
CID 573001
3-Hydroxy-2-(2,4,6-trimethylcyclohex-3-en-1-yl)propanoic acid
CID 57173166
8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid
CID 60101086
4-(6,6-Dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-(hydroxymethyl)-2-methylbutanoic acid
CID 91110339
8-Methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carboxylic acid
CID 142889337
1-(Hydroxymethyl)-4-propan-2-ylcyclohex-3-ene-1-carboxylic acid
CID 145237835
6-hydroxy-8-methyl-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-5-carboxylic acid
CID 146331090
3-Hydroxy-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carboxylic acid
CID 148193127

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-3-hydroxypropanoic acid?
The IUPAC name of 2-(3,4-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-3-hydroxypropanoic acid (CID 167531202) is 2-(3,4-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-3-hydroxypropanoic acid.
What is the SMILES notation for 2-(3,4-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-3-hydroxypropanoic acid?
The canonical SMILES for 2-(3,4-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-3-hydroxypropanoic acid is CC1CC(C(CO)C(=O)O)C2=C(CCCC2)C1C.
What is the InChIKey of 2-(3,4-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-3-hydroxypropanoic acid?
The InChIKey is XFEZGGYCQMXZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-9-7-13(14(8-16)15(17)18)12-6-4-3-5-11(12)10(9)2/h9-10,13-14,16H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 2-(3,4-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-3-hydroxypropanoic acid?
2-(3,4-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-3-hydroxypropanoic acid has a molecular weight of 252.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-3-hydroxypropanoic acid is sourced from PubChem (CID 167531202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).