5-hexan-3-yloxy-3,5-dimethylcyclopent-2-en-1-one;methylcycloheptane;molecular hydrogen

C21H40O2 — CID 143147057

IUPAC5-hexan-3-yloxy-3,5-dimethylcyclopent-2-en-1-one;methylcycloheptane;molecular hydrogen
SMILESCC1CCCCCC1.CCCC(CC)OC1(C)CC(C)=CC1=O.[H][H]
InChIInChI=1S/C13H22O2.C8H16.H2/c1-5-7-11(6-2)15-13(4)9-10(3)8-12(13)14;1-8-6-4-2-3-5-7-8;/h8,11H,5-7,9H2,1-4H3;8H,2-7H2,1H3;1H
InChIKeyZWOPAVINWFNWRC-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.48
Rot. Bonds5

About 5-hexan-3-yloxy-3,5-dimethylcyclopent-2-en-1-one;methylcycloheptane;molecular hydrogen

5-hexan-3-yloxy-3,5-dimethylcyclopent-2-en-1-one;methylcycloheptane;molecular hydrogen (PubChem CID 143147057) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 5-hexan-3-yloxy-3,5-dimethylcyclopent-2-en-1-one;methylcycloheptane;molecular hydrogen.

Molecular Properties

Compound Name5-hexan-3-yloxy-3,5-dimethylcyclopent-2-en-1-one;methylcycloheptane;molecular hydrogen
PubChem CID143147057
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name5-hexan-3-yloxy-3,5-dimethylcyclopent-2-en-1-one;methylcycloheptane;molecular hydrogen
SMILESCC1CCCCCC1.CCCC(CC)OC1(C)CC(C)=CC1=O.[H][H]
InChIInChI=1S/C13H22O2.C8H16.H2/c1-5-7-11(6-2)15-13(4)9-10(3)8-12(13)14;1-8-6-4-2-3-5-7-8;/h8,11H,5-7,9H2,1-4H3;8H,2-7H2,1H3;1H
InChIKeyZWOPAVINWFNWRC-UHFFFAOYSA-N
XLogP6.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4,6-Dimethylcyclohept-3-en-1-yl)-2-methyl-1-(oxolan-2-yl)prop-2-en-1-one
CID 123755519
5-Butoxy-3-(2-cycloheptylcyclopropyl)-5-methylcyclopent-2-en-1-one
CID 143468550
4,5-ditert-butyl-2-[(E)-2-methylhex-4-en-2-yl]furan-3-one
CID 155299279
1-(1-Ethoxycycloheptyl)-3-methylbut-2-en-1-one
CID 116750750
5-Hexan-3-yloxy-3,5-dimethylcyclopent-2-en-1-one
CID 143147058

Frequently Asked Questions

What is the IUPAC name of 5-hexan-3-yloxy-3,5-dimethylcyclopent-2-en-1-one;methylcycloheptane;molecular hydrogen?
The IUPAC name of 5-hexan-3-yloxy-3,5-dimethylcyclopent-2-en-1-one;methylcycloheptane;molecular hydrogen (CID 143147057) is 5-hexan-3-yloxy-3,5-dimethylcyclopent-2-en-1-one;methylcycloheptane;molecular hydrogen.
What is the SMILES notation for 5-hexan-3-yloxy-3,5-dimethylcyclopent-2-en-1-one;methylcycloheptane;molecular hydrogen?
The canonical SMILES for 5-hexan-3-yloxy-3,5-dimethylcyclopent-2-en-1-one;methylcycloheptane;molecular hydrogen is CC1CCCCCC1.CCCC(CC)OC1(C)CC(C)=CC1=O.[H][H].
What is the InChIKey of 5-hexan-3-yloxy-3,5-dimethylcyclopent-2-en-1-one;methylcycloheptane;molecular hydrogen?
The InChIKey is ZWOPAVINWFNWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2.C8H16.H2/c1-5-7-11(6-2)15-13(4)9-10(3)8-12(13)14;1-8-6-4-2-3-5-7-8;/h8,11H,5-7,9H2,1-4H3;8H,2-7H2,1H3;1H.
What are the key properties of 5-hexan-3-yloxy-3,5-dimethylcyclopent-2-en-1-one;methylcycloheptane;molecular hydrogen?
5-hexan-3-yloxy-3,5-dimethylcyclopent-2-en-1-one;methylcycloheptane;molecular hydrogen has a molecular weight of 324.55 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexan-3-yloxy-3,5-dimethylcyclopent-2-en-1-one;methylcycloheptane;molecular hydrogen is sourced from PubChem (CID 143147057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).