2-(4-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one

C14H20O4 — CID 146166017

IUPAC2-(4-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESC=CC(O)CCCC1=CC=CC(OC)(OC)C1=O
InChIInChI=1S/C14H20O4/c1-4-12(15)9-5-7-11-8-6-10-14(17-2,18-3)13(11)16/h4,6,8,10,12,15H,1,5,7,9H2,2-3H3
InChIKeyJQQDOIXEIZRVKW-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.76
Rot. Bonds7

About 2-(4-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one

2-(4-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one (PubChem CID 146166017) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-(4-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-(4-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
PubChem CID146166017
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2-(4-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESC=CC(O)CCCC1=CC=CC(OC)(OC)C1=O
InChIInChI=1S/C14H20O4/c1-4-12(15)9-5-7-11-8-6-10-14(17-2,18-3)13(11)16/h4,6,8,10,12,15H,1,5,7,9H2,2-3H3
InChIKeyJQQDOIXEIZRVKW-UHFFFAOYSA-N
XLogP1.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-hexyl-2-hydroxy-2H-pyran-5-one
CID 10798022
2-Hexyl-6-hydroxy-6-methylpyran-3-one
CID 12360610
(6S)-6-decyl-2-hydroxy-2H-pyran-5-one
CID 14641217
6-Hydroxy-2-(4-methylpent-4-en-1-yl)-2H-pyran-3(6H)-one
CID 71410670
5-[(1R)-1-hydroxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 102577411
2H-1-Benzoxacyclohexadecin-16(18aH)-one, 3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-18,18a-dihydroxy-2-methyl-
CID 579930
Owflluuodlxgqd-uhfffaoysa-
CID 21587092
6-hexyl-2-hydroxy-4-methyl-2H-pyran-5-one
CID 67672574
Methyl 4-(4,6-dihydroxy-5-oxocyclohexa-1,3-dien-1-yl)butanoate
CID 174381428
4-Decanoyloxy-4-deuteriocyclohexa-1,5-diene-1-carboxylic acid
CID 176105816
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-methoxy-5-pentylcyclohexa-2,4-dien-1-one
CID 177067657
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-(methoxymethoxy)-5-pentylcyclohexa-2,4-dien-1-one
CID 177067672

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 2-(4-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one (CID 146166017) is 2-(4-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-(4-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-(4-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one is C=CC(O)CCCC1=CC=CC(OC)(OC)C1=O.
What is the InChIKey of 2-(4-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The InChIKey is JQQDOIXEIZRVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-12(15)9-5-7-11-8-6-10-14(17-2,18-3)13(11)16/h4,6,8,10,12,15H,1,5,7,9H2,2-3H3.
What are the key properties of 2-(4-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
2-(4-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one has a molecular weight of 252.31 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 146166017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).