(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylic acid

C11H14O3 — CID 13094704

IUPAC(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylic acid
SMILESO=C1C=C2CCCC[C@@]2(C(=O)O)CC1
InChIInChI=1S/C11H14O3/c12-9-4-6-11(10(13)14)5-2-1-3-8(11)7-9/h7H,1-6H2,(H,13,14)/t11-/m1/s1
InChIKeyZGWQFEVYRQCHCF-LLVKDONJSA-N
MW194.23 g/mol
LogP1.92
Rot. Bonds1

About (4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylic acid

(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylic acid (PubChem CID 13094704) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylic acid.

Molecular Properties

Compound Name(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylic acid
PubChem CID13094704
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylic acid
SMILESO=C1C=C2CCCC[C@@]2(C(=O)O)CC1
InChIInChI=1S/C11H14O3/c12-9-4-6-11(10(13)14)5-2-1-3-8(11)7-9/h7H,1-6H2,(H,13,14)/t11-/m1/s1
InChIKeyZGWQFEVYRQCHCF-LLVKDONJSA-N
XLogP1.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4a-hydroxy-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 22950908
4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11401118
(4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 7000123
4a-(3-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 24975861
1-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylic acid
CID 117047079
9-oxobicyclo[3.3.1]nonane-1,5-dicarboxylic acid
CID 91401629
1-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylic acid
CID 117438584
1-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)cyclohexane-1-carboxylic acid
CID 117438542
(7aS)-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one
CID 22216641
ethane;methyl 2-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate
CID 142505312
8a-methyl-1,4,5,6,7,8-hexahydroazulen-2-one
CID 577910
methyl (4aS)-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
CID 134858721

Frequently Asked Questions

What is the IUPAC name of (4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylic acid?
The IUPAC name of (4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylic acid (CID 13094704) is (4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylic acid.
What is the SMILES notation for (4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylic acid?
The canonical SMILES for (4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylic acid is O=C1C=C2CCCC[C@@]2(C(=O)O)CC1.
What is the InChIKey of (4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylic acid?
The InChIKey is ZGWQFEVYRQCHCF-LLVKDONJSA-N. The full InChI is InChI=1S/C11H14O3/c12-9-4-6-11(10(13)14)5-2-1-3-8(11)7-9/h7H,1-6H2,(H,13,14)/t11-/m1/s1.
What are the key properties of (4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylic acid?
(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylic acid has a molecular weight of 194.23 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylic acid is sourced from PubChem (CID 13094704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).