2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylic acid

C11H18O2 — CID 18185

IUPAC2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylic acid
SMILESO=C(O)C12CCCCC1CCCC2
InChIInChI=1S/C11H18O2/c12-10(13)11-7-3-1-5-9(11)6-2-4-8-11/h9H,1-8H2,(H,12,13)
InChIKeyVAMBVWHKUJPMEB-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.82
Rot. Bonds1

About 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylic acid

2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylic acid (PubChem CID 18185) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylic acid.

Molecular Properties

Compound Name2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylic acid
PubChem CID18185
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylic acid
SMILESO=C(O)C12CCCCC1CCCC2
InChIInChI=1S/C11H18O2/c12-10(13)11-7-3-1-5-9(11)6-2-4-8-11/h9H,1-8H2,(H,12,13)
InChIKeyVAMBVWHKUJPMEB-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylic acid?
The IUPAC name of 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylic acid (CID 18185) is 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylic acid.
What is the SMILES notation for 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylic acid?
The canonical SMILES for 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylic acid is O=C(O)C12CCCCC1CCCC2.
What is the InChIKey of 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylic acid?
The InChIKey is VAMBVWHKUJPMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c12-10(13)11-7-3-1-5-9(11)6-2-4-8-11/h9H,1-8H2,(H,12,13).
What are the key properties of 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylic acid?
2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylic acid has a molecular weight of 182.26 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylic acid is sourced from PubChem (CID 18185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).