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

C12H18O4 — CID 15748739

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid
SMILESO=C(O)C1CCCC2CCCC(C(=O)O)C21
InChIInChI=1S/C12H18O4/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h7-10H,1-6H2,(H,13,14)(H,15,16)
InChIKeySILGCQLXWXOQNI-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.99
Rot. Bonds2

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

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid (PubChem CID 15748739) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid
PubChem CID15748739
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid
SMILESO=C(O)C1CCCC2CCCC(C(=O)O)C21
InChIInChI=1S/C12H18O4/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h7-10H,1-6H2,(H,13,14)(H,15,16)
InChIKeySILGCQLXWXOQNI-UHFFFAOYSA-N
XLogP1.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid (CID 15748739) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid is O=C(O)C1CCCC2CCCC(C(=O)O)C21.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid?
The InChIKey is SILGCQLXWXOQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h7-10H,1-6H2,(H,13,14)(H,15,16).
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid is sourced from PubChem (CID 15748739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).