cyclohexane-1,2-dicarboxylic acid;5-ethyl-9-hydroxy-2-methylidenenonanoic acid

C20H34O7 — CID 67172307

IUPACcyclohexane-1,2-dicarboxylic acid;5-ethyl-9-hydroxy-2-methylidenenonanoic acid
SMILESC=C(CCC(CC)CCCCO)C(=O)O.O=C(O)C1CCCCC1C(=O)O
InChIInChI=1S/C12H22O3.C8H12O4/c1-3-11(6-4-5-9-13)8-7-10(2)12(14)15;9-7(10)5-3-1-2-4-6(5)8(11)12/h11,13H,2-9H2,1H3,(H,14,15);5-6H,1-4H2,(H,9,10)(H,11,12)
InChIKeyWCZPDIZECOAIBU-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.56
Rot. Bonds11

About cyclohexane-1,2-dicarboxylic acid;5-ethyl-9-hydroxy-2-methylidenenonanoic acid

cyclohexane-1,2-dicarboxylic acid;5-ethyl-9-hydroxy-2-methylidenenonanoic acid (PubChem CID 67172307) has the molecular formula C20H34O7 and a molecular weight of 386.49 g/mol. Its IUPAC name is cyclohexane-1,2-dicarboxylic acid;5-ethyl-9-hydroxy-2-methylidenenonanoic acid.

Molecular Properties

Compound Namecyclohexane-1,2-dicarboxylic acid;5-ethyl-9-hydroxy-2-methylidenenonanoic acid
PubChem CID67172307
Molecular FormulaC20H34O7
Molecular Weight386.49 g/mol
Exact Mass386.23
IUPAC Namecyclohexane-1,2-dicarboxylic acid;5-ethyl-9-hydroxy-2-methylidenenonanoic acid
SMILESC=C(CCC(CC)CCCCO)C(=O)O.O=C(O)C1CCCCC1C(=O)O
InChIInChI=1S/C12H22O3.C8H12O4/c1-3-11(6-4-5-9-13)8-7-10(2)12(14)15;9-7(10)5-3-1-2-4-6(5)8(11)12/h11,13H,2-9H2,1H3,(H,14,15);5-6H,1-4H2,(H,9,10)(H,11,12)
InChIKeyWCZPDIZECOAIBU-UHFFFAOYSA-N
XLogP3.56
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-ethyl-2-methylidenehenicosanoic acid
CID 23001942
5-hexyl-2-methylidenetridecanoic acid
CID 88921058
5-ethyl-2-methylidenenonanoic acid;9-methyl-2-methylidenedecanoic acid
CID 87527831
4-ethyl-1-(2-hydroxycyclohexyl)octan-1-one
CID 143081263
(3S)-3-ethyloctane-1,8-diol
CID 118889766
acetic acid;2-ethylhexane-1,6-diol
CID 175223749
2-(2-ethylhexyl)cyclopentane-1-carboxylic acid
CID 81008544
5-ethyloctan-1-ol
CID 22492547
2-(2-ethylhexylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120974196
(2-ethyl-6-hydroxyhexyl) 2-methylprop-2-enoate
CID 87140924
10-ethyldodecan-1-ol
CID 18475243
2-(3-propyloctoxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262598

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,2-dicarboxylic acid;5-ethyl-9-hydroxy-2-methylidenenonanoic acid?
The IUPAC name of cyclohexane-1,2-dicarboxylic acid;5-ethyl-9-hydroxy-2-methylidenenonanoic acid (CID 67172307) is cyclohexane-1,2-dicarboxylic acid;5-ethyl-9-hydroxy-2-methylidenenonanoic acid.
What is the SMILES notation for cyclohexane-1,2-dicarboxylic acid;5-ethyl-9-hydroxy-2-methylidenenonanoic acid?
The canonical SMILES for cyclohexane-1,2-dicarboxylic acid;5-ethyl-9-hydroxy-2-methylidenenonanoic acid is C=C(CCC(CC)CCCCO)C(=O)O.O=C(O)C1CCCCC1C(=O)O.
What is the InChIKey of cyclohexane-1,2-dicarboxylic acid;5-ethyl-9-hydroxy-2-methylidenenonanoic acid?
The InChIKey is WCZPDIZECOAIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3.C8H12O4/c1-3-11(6-4-5-9-13)8-7-10(2)12(14)15;9-7(10)5-3-1-2-4-6(5)8(11)12/h11,13H,2-9H2,1H3,(H,14,15);5-6H,1-4H2,(H,9,10)(H,11,12).
What are the key properties of cyclohexane-1,2-dicarboxylic acid;5-ethyl-9-hydroxy-2-methylidenenonanoic acid?
cyclohexane-1,2-dicarboxylic acid;5-ethyl-9-hydroxy-2-methylidenenonanoic acid has a molecular weight of 386.49 g/mol, XLogP of 3.56, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,2-dicarboxylic acid;5-ethyl-9-hydroxy-2-methylidenenonanoic acid is sourced from PubChem (CID 67172307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).