1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid

C11H18O2 — CID 656885

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
SMILESO=C(O)C1CCC2CCCCC2C1
InChIInChI=1S/C11H18O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h8-10H,1-7H2,(H,12,13)
InChIKeyMYVFQFVSXKPBEM-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.68
Rot. Bonds1

About 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid (PubChem CID 656885) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
PubChem CID656885
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
SMILESO=C(O)C1CCC2CCCCC2C1
InChIInChI=1S/C11H18O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h8-10H,1-7H2,(H,12,13)
InChIKeyMYVFQFVSXKPBEM-UHFFFAOYSA-N
XLogP2.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid (CID 656885) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid is O=C(O)C1CCC2CCCCC2C1.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid?
The InChIKey is MYVFQFVSXKPBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h8-10H,1-7H2,(H,12,13).
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid has a molecular weight of 182.26 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 656885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).