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

C12H16O3 — CID 91476785

IUPAC2-(7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl)acetic acid
SMILESO=C(O)CC1CCCC2CCC(=O)C=C21
InChIInChI=1S/C12H16O3/c13-10-5-4-8-2-1-3-9(6-12(14)15)11(8)7-10/h7-9H,1-6H2,(H,14,15)
InChIKeyDZHQCSSDJOZTQT-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.17
Rot. Bonds2

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

2-(7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl)acetic acid (PubChem CID 91476785) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-(7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl)acetic acid.

Molecular Properties

Compound Name2-(7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl)acetic acid
PubChem CID91476785
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-(7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl)acetic acid
SMILESO=C(O)CC1CCCC2CCC(=O)C=C21
InChIInChI=1S/C12H16O3/c13-10-5-4-8-2-1-3-9(6-12(14)15)11(8)7-10/h7-9H,1-6H2,(H,14,15)
InChIKeyDZHQCSSDJOZTQT-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Artemisinic Acid
CID 10922465
6-Oxocativic acid
CID 23843920
Dihydroartemisinic acid
CID 11020893
Tessaric Acid
CID 14527134
Diterpene deriv 329
CID 340129
2-[(2R,4aS,8aR)-4a-methyl-8-methylidene-7-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 14466181
Pterodonoic acid
CID 11054003
(4aR,5S,8S,8aR)-5-methyl-8-prop-1-en-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid
CID 101921655
2-(4,7-Dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl)prop-2-enoic acid
CID 578305
3-Oxo-1,4,11(13)-eudesmatrien-12-oic acid
CID 14864220
(1R,4aR)-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
CID 51136294
(1R,4aR,4bR,10aR)-1,4a-dimethyl-8-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
CID 156021474

Frequently Asked Questions

What is the IUPAC name of 2-(7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl)acetic acid?
The IUPAC name of 2-(7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl)acetic acid (CID 91476785) is 2-(7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl)acetic acid.
What is the SMILES notation for 2-(7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl)acetic acid?
The canonical SMILES for 2-(7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl)acetic acid is O=C(O)CC1CCCC2CCC(=O)C=C21.
What is the InChIKey of 2-(7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl)acetic acid?
The InChIKey is DZHQCSSDJOZTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c13-10-5-4-8-2-1-3-9(6-12(14)15)11(8)7-10/h7-9H,1-6H2,(H,14,15).
What are the key properties of 2-(7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl)acetic acid?
2-(7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl)acetic acid has a molecular weight of 208.26 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl)acetic acid is sourced from PubChem (CID 91476785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).