2-(3,4-dihydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)propanoic acid

C15H24O4 — CID 154814092

IUPAC2-(3,4-dihydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)propanoic acid
SMILESCC(C(=O)O)C1CC2(C)C(=CCCC2C)C(O)C1O
InChIInChI=1S/C15H24O4/c1-8-5-4-6-11-13(17)12(16)10(7-15(8,11)3)9(2)14(18)19/h6,8-10,12-13,16-17H,4-5,7H2,1-3H3,(H,18,19)
InChIKeyLQXFBNBJYFTPIH-UHFFFAOYSA-N
MW268.35 g/mol
LogP1.81
Rot. Bonds2

About 2-(3,4-dihydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)propanoic acid

2-(3,4-dihydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)propanoic acid (PubChem CID 154814092) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 2-(3,4-dihydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(3,4-dihydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)propanoic acid
PubChem CID154814092
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name2-(3,4-dihydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)propanoic acid
SMILESCC(C(=O)O)C1CC2(C)C(=CCCC2C)C(O)C1O
InChIInChI=1S/C15H24O4/c1-8-5-4-6-11-13(17)12(16)10(7-15(8,11)3)9(2)14(18)19/h6,8-10,12-13,16-17H,4-5,7H2,1-3H3,(H,18,19)
InChIKeyLQXFBNBJYFTPIH-UHFFFAOYSA-N
XLogP1.81
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,2-dihydroxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2-diol
CID 162968990
1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone
CID 527185
2-(2-hydroxycycloheptyl)propanoic acid
CID 79418512
2,3a,4-trimethyl-1,2,3,4,5,6-hexahydroindene
CID 58321099
1-(1,2,6-trimethylcyclohex-2-en-1-yl)ethanone
CID 70536981
(1R)-1,2-dimethylcyclopropane-1-carboxylic acid
CID 69400955
2-(2-tert-butylcyclopropyl)propanoic acid
CID 84653839
(4aR,5S,6S,8aS)-5-(carboxymethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 51693752
5-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 23757213
(2R)-2-[(1R,4R,4aS,8aS)-7-hydroxy-4,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid
CID 10587072
(4aR,5S,6S,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 163083713
2-[(1S,2R)-2-aminocyclohexyl]propanoic acid
CID 130898751

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)propanoic acid?
The IUPAC name of 2-(3,4-dihydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)propanoic acid (CID 154814092) is 2-(3,4-dihydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)propanoic acid.
What is the SMILES notation for 2-(3,4-dihydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)propanoic acid?
The canonical SMILES for 2-(3,4-dihydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)propanoic acid is CC(C(=O)O)C1CC2(C)C(=CCCC2C)C(O)C1O.
What is the InChIKey of 2-(3,4-dihydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)propanoic acid?
The InChIKey is LQXFBNBJYFTPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-8-5-4-6-11-13(17)12(16)10(7-15(8,11)3)9(2)14(18)19/h6,8-10,12-13,16-17H,4-5,7H2,1-3H3,(H,18,19).
What are the key properties of 2-(3,4-dihydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)propanoic acid?
2-(3,4-dihydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)propanoic acid has a molecular weight of 268.35 g/mol, XLogP of 1.81, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)propanoic acid is sourced from PubChem (CID 154814092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).