5,5-dioctylcyclohex-2-ene-1,4-dione

C22H38O2 — CID 70495824

IUPAC5,5-dioctylcyclohex-2-ene-1,4-dione
SMILESCCCCCCCCC1(CCCCCCCC)CC(=O)C=CC1=O
InChIInChI=1S/C22H38O2/c1-3-5-7-9-11-13-17-22(18-14-12-10-8-6-4-2)19-20(23)15-16-21(22)24/h15-16H,3-14,17-19H2,1-2H3
InChIKeyNECXPOMMRRFKMF-UHFFFAOYSA-N
MW334.54 g/mol
LogP6.57
Rot. Bonds14

About 5,5-dioctylcyclohex-2-ene-1,4-dione

5,5-dioctylcyclohex-2-ene-1,4-dione (PubChem CID 70495824) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is 5,5-dioctylcyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name5,5-dioctylcyclohex-2-ene-1,4-dione
PubChem CID70495824
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name5,5-dioctylcyclohex-2-ene-1,4-dione
SMILESCCCCCCCCC1(CCCCCCCC)CC(=O)C=CC1=O
InChIInChI=1S/C22H38O2/c1-3-5-7-9-11-13-17-22(18-14-12-10-8-6-4-2)19-20(23)15-16-21(22)24/h15-16H,3-14,17-19H2,1-2H3
InChIKeyNECXPOMMRRFKMF-UHFFFAOYSA-N
XLogP6.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-hexadecyl-4-hydroxycyclopent-2-en-1-one
CID 101350451
(4R)-4-hexadecyl-4-trimethylsilyloxycyclopent-2-en-1-one
CID 11090536
4,4-di(henicosyl)-5-sulfanylideneoxolan-2-one
CID 139774515
4,4-di(nonyl)oxolan-2-one
CID 139783002
heptane;pyrrole-2,5-dione
CID 159979894
3-methyl-3-undecyloxolane-2,5-dione
CID 139886966
6-decyl-2-hydroxy-6-(hydroxymethyl)-2H-pyran-5-one
CID 86215421
1-hexyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150777608
3-hydroxy-3-tetradecylpyrrolidine-2,5-dione
CID 139791197
5,5-diheptyl-4,4-dimethyloxolan-2-one
CID 10781290
2-decyl-2,4-dimethyl-3H-pyran-6-one
CID 100943792
3,3-dioctadecyl-azacycloundecane-2,11-dione
CID 54119776

Frequently Asked Questions

What is the IUPAC name of 5,5-dioctylcyclohex-2-ene-1,4-dione?
The IUPAC name of 5,5-dioctylcyclohex-2-ene-1,4-dione (CID 70495824) is 5,5-dioctylcyclohex-2-ene-1,4-dione.
What is the SMILES notation for 5,5-dioctylcyclohex-2-ene-1,4-dione?
The canonical SMILES for 5,5-dioctylcyclohex-2-ene-1,4-dione is CCCCCCCCC1(CCCCCCCC)CC(=O)C=CC1=O.
What is the InChIKey of 5,5-dioctylcyclohex-2-ene-1,4-dione?
The InChIKey is NECXPOMMRRFKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2/c1-3-5-7-9-11-13-17-22(18-14-12-10-8-6-4-2)19-20(23)15-16-21(22)24/h15-16H,3-14,17-19H2,1-2H3.
What are the key properties of 5,5-dioctylcyclohex-2-ene-1,4-dione?
5,5-dioctylcyclohex-2-ene-1,4-dione has a molecular weight of 334.54 g/mol, XLogP of 6.57, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioctylcyclohex-2-ene-1,4-dione is sourced from PubChem (CID 70495824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).