2-cyclononylcyclohexane-1,4-dicarboxylic acid

C17H28O4 — CID 139878534

IUPAC2-cyclononylcyclohexane-1,4-dicarboxylic acid
SMILESO=C(O)C1CCC(C(=O)O)C(C2CCCCCCCC2)C1
InChIInChI=1S/C17H28O4/c18-16(19)13-9-10-14(17(20)21)15(11-13)12-7-5-3-1-2-4-6-8-12/h12-15H,1-11H2,(H,18,19)(H,20,21)
InChIKeyZIDAVKKSFIZMEN-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.94
Rot. Bonds3

About 2-cyclononylcyclohexane-1,4-dicarboxylic acid

2-cyclononylcyclohexane-1,4-dicarboxylic acid (PubChem CID 139878534) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-cyclononylcyclohexane-1,4-dicarboxylic acid.

Molecular Properties

Compound Name2-cyclononylcyclohexane-1,4-dicarboxylic acid
PubChem CID139878534
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name2-cyclononylcyclohexane-1,4-dicarboxylic acid
SMILESO=C(O)C1CCC(C(=O)O)C(C2CCCCCCCC2)C1
InChIInChI=1S/C17H28O4/c18-16(19)13-9-10-14(17(20)21)15(11-13)12-7-5-3-1-2-4-6-8-12/h12-15H,1-11H2,(H,18,19)(H,20,21)
InChIKeyZIDAVKKSFIZMEN-UHFFFAOYSA-N
XLogP3.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1S,2R)-2-cyclohexylcyclopropane-1-carboxylic acid
CID 12992914
2-cyclopentyl-4-methylcyclohexane-1-carboxylic acid
CID 81021365
(3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid
CID 131049059
cis-(1S,2R)-2-cyclobutylcyclopropane-1-carboxylic acid
CID 95788683
(1R,2R,6S)-bicyclo[4.1.0]heptane-2-carboxylic acid
CID 14143356
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid
CID 18691683
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylic acid;manganese
CID 70185276
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid;acetic acid
CID 175499528
4-[(2-cyclohexylcyclopropyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120673884
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
cyclotetracosanecarboxylic acid
CID 176986816

Frequently Asked Questions

What is the IUPAC name of 2-cyclononylcyclohexane-1,4-dicarboxylic acid?
The IUPAC name of 2-cyclononylcyclohexane-1,4-dicarboxylic acid (CID 139878534) is 2-cyclononylcyclohexane-1,4-dicarboxylic acid.
What is the SMILES notation for 2-cyclononylcyclohexane-1,4-dicarboxylic acid?
The canonical SMILES for 2-cyclononylcyclohexane-1,4-dicarboxylic acid is O=C(O)C1CCC(C(=O)O)C(C2CCCCCCCC2)C1.
What is the InChIKey of 2-cyclononylcyclohexane-1,4-dicarboxylic acid?
The InChIKey is ZIDAVKKSFIZMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c18-16(19)13-9-10-14(17(20)21)15(11-13)12-7-5-3-1-2-4-6-8-12/h12-15H,1-11H2,(H,18,19)(H,20,21).
What are the key properties of 2-cyclononylcyclohexane-1,4-dicarboxylic acid?
2-cyclononylcyclohexane-1,4-dicarboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclononylcyclohexane-1,4-dicarboxylic acid is sourced from PubChem (CID 139878534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).