3-(cyclohexa-1,5-dien-1-ylmethyl)pentan-2-one;ethane

C14H24O — CID 178167995

IUPAC3-(cyclohexa-1,5-dien-1-ylmethyl)pentan-2-one;ethane
SMILESCC.CCC(CC1=CCCC=C1)C(C)=O
InChIInChI=1S/C12H18O.C2H6/c1-3-12(10(2)13)9-11-7-5-4-6-8-11;1-2/h5,7-8,12H,3-4,6,9H2,1-2H3;1-2H3
InChIKeyFSOZSAJFWXWMDK-UHFFFAOYSA-N
MW208.34 g/mol
LogP4.29
Rot. Bonds4

About 3-(cyclohexa-1,5-dien-1-ylmethyl)pentan-2-one;ethane

3-(cyclohexa-1,5-dien-1-ylmethyl)pentan-2-one;ethane (PubChem CID 178167995) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is 3-(cyclohexa-1,5-dien-1-ylmethyl)pentan-2-one;ethane.

Molecular Properties

Compound Name3-(cyclohexa-1,5-dien-1-ylmethyl)pentan-2-one;ethane
PubChem CID178167995
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name3-(cyclohexa-1,5-dien-1-ylmethyl)pentan-2-one;ethane
SMILESCC.CCC(CC1=CCCC=C1)C(C)=O
InChIInChI=1S/C12H18O.C2H6/c1-3-12(10(2)13)9-11-7-5-4-6-8-11;1-2/h5,7-8,12H,3-4,6,9H2,1-2H3;1-2H3
InChIKeyFSOZSAJFWXWMDK-UHFFFAOYSA-N
XLogP4.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexa-1,5-dien-1-ylmethyl)pentan-2-one;ethane?
The IUPAC name of 3-(cyclohexa-1,5-dien-1-ylmethyl)pentan-2-one;ethane (CID 178167995) is 3-(cyclohexa-1,5-dien-1-ylmethyl)pentan-2-one;ethane.
What is the SMILES notation for 3-(cyclohexa-1,5-dien-1-ylmethyl)pentan-2-one;ethane?
The canonical SMILES for 3-(cyclohexa-1,5-dien-1-ylmethyl)pentan-2-one;ethane is CC.CCC(CC1=CCCC=C1)C(C)=O.
What is the InChIKey of 3-(cyclohexa-1,5-dien-1-ylmethyl)pentan-2-one;ethane?
The InChIKey is FSOZSAJFWXWMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O.C2H6/c1-3-12(10(2)13)9-11-7-5-4-6-8-11;1-2/h5,7-8,12H,3-4,6,9H2,1-2H3;1-2H3.
What are the key properties of 3-(cyclohexa-1,5-dien-1-ylmethyl)pentan-2-one;ethane?
3-(cyclohexa-1,5-dien-1-ylmethyl)pentan-2-one;ethane has a molecular weight of 208.34 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexa-1,5-dien-1-ylmethyl)pentan-2-one;ethane is sourced from PubChem (CID 178167995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).