6-(cyclohex-3-en-1-ylmethoxy)-5-(cyclohex-3-en-1-ylmethyl)-6-oxohexanoic acid

C20H30O4 — CID 67790636

IUPAC6-(cyclohex-3-en-1-ylmethoxy)-5-(cyclohex-3-en-1-ylmethyl)-6-oxohexanoic acid
SMILESO=C(O)CCCC(CC1CC=CCC1)C(=O)OCC1CC=CCC1
InChIInChI=1S/C20H30O4/c21-19(22)13-7-12-18(14-16-8-3-1-4-9-16)20(23)24-15-17-10-5-2-6-11-17/h1-3,5,16-18H,4,6-15H2,(H,21,22)
InChIKeySJJZBQCWCXTRDP-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.50
Rot. Bonds9

About 6-(cyclohex-3-en-1-ylmethoxy)-5-(cyclohex-3-en-1-ylmethyl)-6-oxohexanoic acid

6-(cyclohex-3-en-1-ylmethoxy)-5-(cyclohex-3-en-1-ylmethyl)-6-oxohexanoic acid (PubChem CID 67790636) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 6-(cyclohex-3-en-1-ylmethoxy)-5-(cyclohex-3-en-1-ylmethyl)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(cyclohex-3-en-1-ylmethoxy)-5-(cyclohex-3-en-1-ylmethyl)-6-oxohexanoic acid
PubChem CID67790636
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name6-(cyclohex-3-en-1-ylmethoxy)-5-(cyclohex-3-en-1-ylmethyl)-6-oxohexanoic acid
SMILESO=C(O)CCCC(CC1CC=CCC1)C(=O)OCC1CC=CCC1
InChIInChI=1S/C20H30O4/c21-19(22)13-7-12-18(14-16-8-3-1-4-9-16)20(23)24-15-17-10-5-2-6-11-17/h1-3,5,16-18H,4,6-15H2,(H,21,22)
InChIKeySJJZBQCWCXTRDP-UHFFFAOYSA-N
XLogP4.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-cyclohex-3-en-1-yl]methyl (1S)-cyclohex-3-ene-1-carboxylate
CID 51381222
cyclohex-3-en-1-ylmethyl cyclohexanecarboxylate
CID 66696550
2-(cyclohex-3-en-1-ylmethyl)-3-(2,2-dimethylpropanoylamino)propanoic acid
CID 165476044
4-amino-5-(cyclohex-3-en-1-ylmethylamino)-5-oxopentanoic acid
CID 64888191
bis(3-cyclohex-3-en-1-yl-2-methylpropyl) carbonate
CID 175234244
1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2-methylpentan-3-yl) pentanedioate
CID 91700572
8-[[(4Z)-cyclonon-4-en-1-yl]methoxyamino]-8-oxooctanoic acid
CID 163617790
4-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl (E)-but-2-enedioate
CID 91700431
cyclohex-3-en-1-ylmethyl 2,2-dimethyl-3-methylsulfanylpropanoate
CID 119037854
cyclohex-3-en-1-ylmethyl 2-isocyanoprop-2-enoate
CID 140768451
3-(2-cyclohex-3-en-1-ylethylamino)propanoic acid
CID 139020825
cyclohex-3-en-1-ylmethoxy(ethenyl)phosphinic acid
CID 87155995

Frequently Asked Questions

What is the IUPAC name of 6-(cyclohex-3-en-1-ylmethoxy)-5-(cyclohex-3-en-1-ylmethyl)-6-oxohexanoic acid?
The IUPAC name of 6-(cyclohex-3-en-1-ylmethoxy)-5-(cyclohex-3-en-1-ylmethyl)-6-oxohexanoic acid (CID 67790636) is 6-(cyclohex-3-en-1-ylmethoxy)-5-(cyclohex-3-en-1-ylmethyl)-6-oxohexanoic acid.
What is the SMILES notation for 6-(cyclohex-3-en-1-ylmethoxy)-5-(cyclohex-3-en-1-ylmethyl)-6-oxohexanoic acid?
The canonical SMILES for 6-(cyclohex-3-en-1-ylmethoxy)-5-(cyclohex-3-en-1-ylmethyl)-6-oxohexanoic acid is O=C(O)CCCC(CC1CC=CCC1)C(=O)OCC1CC=CCC1.
What is the InChIKey of 6-(cyclohex-3-en-1-ylmethoxy)-5-(cyclohex-3-en-1-ylmethyl)-6-oxohexanoic acid?
The InChIKey is SJJZBQCWCXTRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c21-19(22)13-7-12-18(14-16-8-3-1-4-9-16)20(23)24-15-17-10-5-2-6-11-17/h1-3,5,16-18H,4,6-15H2,(H,21,22).
What are the key properties of 6-(cyclohex-3-en-1-ylmethoxy)-5-(cyclohex-3-en-1-ylmethyl)-6-oxohexanoic acid?
6-(cyclohex-3-en-1-ylmethoxy)-5-(cyclohex-3-en-1-ylmethyl)-6-oxohexanoic acid has a molecular weight of 334.46 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohex-3-en-1-ylmethoxy)-5-(cyclohex-3-en-1-ylmethyl)-6-oxohexanoic acid is sourced from PubChem (CID 67790636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).