2-(2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl)acetic acid

C12H16O3 — CID 91076671

IUPAC2-(2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl)acetic acid
SMILESO=C(O)CC1=C2CCCCC2CCC1=O
InChIInChI=1S/C12H16O3/c13-11-6-5-8-3-1-2-4-9(8)10(11)7-12(14)15/h8H,1-7H2,(H,14,15)
InChIKeyDJGDHRKZEJNIGL-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.31
Rot. Bonds2

About 2-(2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl)acetic acid

2-(2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl)acetic acid (PubChem CID 91076671) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-(2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl)acetic acid
PubChem CID91076671
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-(2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl)acetic acid
SMILESO=C(O)CC1=C2CCCCC2CCC1=O
InChIInChI=1S/C12H16O3/c13-11-6-5-8-3-1-2-4-9(8)10(11)7-12(14)15/h8H,1-7H2,(H,14,15)
InChIKeyDJGDHRKZEJNIGL-UHFFFAOYSA-N
XLogP2.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-(2,4,5-Trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid
CID 19088066
(2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoic acid
CID 122402090
(2S)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoic acid
CID 162901731
(3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-6-oxo-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 163078550
4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid
CID 361358
8-Oxo-1,2,3,4,5,6,7,8-octahydro-2-naphthalenecarboxylic acid
CID 4166964
1,2,3,4,5,6,7,8-Octahydro-1,2-naphthalenedicarboxylic acid
CID 22041919
(6R,7R)-7-(2-diazoacetyl)-6,7-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-one
CID 94037621
2-(4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propanoic Acid
CID 5232706
(2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoic acid
CID 11032304
1,2,3,4,5,6,7,8-Octahydronaphthalene-2-carboxylic acid
CID 13554228
2-(7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl)acetic acid
CID 91476785

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl)acetic acid?
The IUPAC name of 2-(2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl)acetic acid (CID 91076671) is 2-(2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl)acetic acid.
What is the SMILES notation for 2-(2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl)acetic acid?
The canonical SMILES for 2-(2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl)acetic acid is O=C(O)CC1=C2CCCCC2CCC1=O.
What is the InChIKey of 2-(2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl)acetic acid?
The InChIKey is DJGDHRKZEJNIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c13-11-6-5-8-3-1-2-4-9(8)10(11)7-12(14)15/h8H,1-7H2,(H,14,15).
What are the key properties of 2-(2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl)acetic acid?
2-(2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl)acetic acid has a molecular weight of 208.26 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl)acetic acid is sourced from PubChem (CID 91076671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).