3-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]pentan-2-one

C14H22O2 — CID 90689919

IUPAC3-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]pentan-2-one
SMILESCCOC1=CCC(CC(CC)C(C)=O)C=C1
InChIInChI=1S/C14H22O2/c1-4-13(11(3)15)10-12-6-8-14(9-7-12)16-5-2/h6,8-9,12-13H,4-5,7,10H2,1-3H3
InChIKeyWSIOKYIZPOLFSR-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.49
Rot. Bonds6

About 3-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]pentan-2-one

3-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]pentan-2-one (PubChem CID 90689919) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]pentan-2-one.

Molecular Properties

Compound Name3-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]pentan-2-one
PubChem CID90689919
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name3-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]pentan-2-one
SMILESCCOC1=CCC(CC(CC)C(C)=O)C=C1
InChIInChI=1S/C14H22O2/c1-4-13(11(3)15)10-12-6-8-14(9-7-12)16-5-2/h6,8-9,12-13H,4-5,7,10H2,1-3H3
InChIKeyWSIOKYIZPOLFSR-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-Ethoxy-2,3-difluorocyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-one
CID 68165708
6-Butyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one
CID 174528790
1-(7-Ethyl-1,3,5,6-tetrahydro-2-benzofuran-5-yl)ethanone
CID 10511946
1-(4-Methoxycyclohexa-2,4-dien-1-yl)propan-2-one
CID 12596370
Cyclohexa-2,4-dien-1-yl-(4-methoxycyclohexa-2,4-dien-1-yl)methanone
CID 22421302
4-(5-methyl-2H-pyran-2-yl)pentan-2-one
CID 22899288
7-methoxy-3,4,4a,8a-tetrahydro-1H-naphthalen-2-one
CID 54270102
6-methoxy-3,4,4a,8a-tetrahydro-1H-naphthalen-2-one
CID 54375090
2-Methoxy-4a,8,9,9a-tetrahydrobenzo[7]annulen-5-one
CID 56993602
Cyclohex-2-en-1-yl-(4-methoxycyclohexa-2,4-dien-1-yl)methanone
CID 57138830
3,6-Di(propan-2-yl)-4-propoxycyclohexa-3,5-diene-1,2-dione
CID 69498627
4-Ethoxy-3,6-bis(2-methylpropyl)cyclohexa-3,5-diene-1,2-dione
CID 69498790

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]pentan-2-one?
The IUPAC name of 3-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]pentan-2-one (CID 90689919) is 3-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]pentan-2-one.
What is the SMILES notation for 3-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]pentan-2-one?
The canonical SMILES for 3-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]pentan-2-one is CCOC1=CCC(CC(CC)C(C)=O)C=C1.
What is the InChIKey of 3-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]pentan-2-one?
The InChIKey is WSIOKYIZPOLFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-13(11(3)15)10-12-6-8-14(9-7-12)16-5-2/h6,8-9,12-13H,4-5,7,10H2,1-3H3.
What are the key properties of 3-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]pentan-2-one?
3-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]pentan-2-one has a molecular weight of 222.33 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxycyclohexa-2,4-dien-1-yl)methyl]pentan-2-one is sourced from PubChem (CID 90689919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).