2-(5,5-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetic acid

C14H20O3 — CID 19937274

IUPAC2-(5,5-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetic acid
SMILESCC1(C)CCCC2=C(CC(=O)O)C(=O)CCC21
InChIInChI=1S/C14H20O3/c1-14(2)7-3-4-9-10(8-13(16)17)12(15)6-5-11(9)14/h11H,3-8H2,1-2H3,(H,16,17)
InChIKeyYHVRZGIAHJXQCH-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.95
Rot. Bonds2

About 2-(5,5-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetic acid

2-(5,5-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetic acid (PubChem CID 19937274) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-(5,5-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5,5-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetic acid
PubChem CID19937274
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2-(5,5-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetic acid
SMILESCC1(C)CCCC2=C(CC(=O)O)C(=O)CCC21
InChIInChI=1S/C14H20O3/c1-14(2)7-3-4-9-10(8-13(16)17)12(15)6-5-11(9)14/h11H,3-8H2,1-2H3,(H,16,17)
InChIKeyYHVRZGIAHJXQCH-UHFFFAOYSA-N
XLogP2.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 5086419
6-Oxocativic acid
CID 23843920
Diterpene deriv 329
CID 340129
Carissone
CID 11770473
5-[(8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid
CID 24066891
(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
Methyl (2,5,5,8a-tetramethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl)acetate
CID 2850485
2-[(2R,8S,8aR)-8,8a-dimethyl-5-oxo-1,2,3,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoic acid
CID 145979092
(1S,4aS,10aR)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 10381980
2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]acetic acid
CID 162955096
(4aR,5S)-1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 52917992
(4aR,5S)-1-Hydroxy-4a,5-dimethyl-3-(propan-2-ylidene)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one
CID 75953513

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetic acid?
The IUPAC name of 2-(5,5-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetic acid (CID 19937274) is 2-(5,5-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetic acid.
What is the SMILES notation for 2-(5,5-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetic acid?
The canonical SMILES for 2-(5,5-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetic acid is CC1(C)CCCC2=C(CC(=O)O)C(=O)CCC21.
What is the InChIKey of 2-(5,5-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetic acid?
The InChIKey is YHVRZGIAHJXQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-14(2)7-3-4-9-10(8-13(16)17)12(15)6-5-11(9)14/h11H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 2-(5,5-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetic acid?
2-(5,5-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetic acid has a molecular weight of 236.31 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetic acid is sourced from PubChem (CID 19937274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).