cyclohexane-1,4-dicarboxylic acid;octane

C16H30O4 — CID 174889638

IUPACcyclohexane-1,4-dicarboxylic acid;octane
SMILESCCCCCCCC.O=C(O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C8H12O4.C8H18/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-3-5-7-8-6-4-2/h5-6H,1-4H2,(H,9,10)(H,11,12);3-8H2,1-2H3
InChIKeyPSRZPHASFYJFQU-UHFFFAOYSA-N
MW286.41 g/mol
LogP4.33
Rot. Bonds7

About cyclohexane-1,4-dicarboxylic acid;octane

cyclohexane-1,4-dicarboxylic acid;octane (PubChem CID 174889638) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is cyclohexane-1,4-dicarboxylic acid;octane.

Molecular Properties

Compound Namecyclohexane-1,4-dicarboxylic acid;octane
PubChem CID174889638
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Namecyclohexane-1,4-dicarboxylic acid;octane
SMILESCCCCCCCC.O=C(O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C8H12O4.C8H18/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-3-5-7-8-6-4-2/h5-6H,1-4H2,(H,9,10)(H,11,12);3-8H2,1-2H3
InChIKeyPSRZPHASFYJFQU-UHFFFAOYSA-N
XLogP4.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cyclopropanecarboxylic acid;decan-1-amine
CID 157428816
4-heptylcyclohexane-1-carboxylic acid;hydrochloride
CID 70374677
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
1-octylpiperidine-4-carboxylic acid
CID 14745626
1-dodecylpiperidine-4-carboxylic acid
CID 62064821
4-(pentylamino)cyclohexane-1-carboxylic acid
CID 60810044
4,4-dihexylcyclohexane-1-carboxylic acid
CID 142634765
4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262448
4-(aminomethyl)cyclohexane-1-carboxylic acid;octanoic acid
CID 145137565
4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262981

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,4-dicarboxylic acid;octane?
The IUPAC name of cyclohexane-1,4-dicarboxylic acid;octane (CID 174889638) is cyclohexane-1,4-dicarboxylic acid;octane.
What is the SMILES notation for cyclohexane-1,4-dicarboxylic acid;octane?
The canonical SMILES for cyclohexane-1,4-dicarboxylic acid;octane is CCCCCCCC.O=C(O)C1CCC(C(=O)O)CC1.
What is the InChIKey of cyclohexane-1,4-dicarboxylic acid;octane?
The InChIKey is PSRZPHASFYJFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.C8H18/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-3-5-7-8-6-4-2/h5-6H,1-4H2,(H,9,10)(H,11,12);3-8H2,1-2H3.
What are the key properties of cyclohexane-1,4-dicarboxylic acid;octane?
cyclohexane-1,4-dicarboxylic acid;octane has a molecular weight of 286.41 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,4-dicarboxylic acid;octane is sourced from PubChem (CID 174889638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).