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

C14H20O4 — CID 102577411

IUPAC5-[(1R)-1-hydroxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESC=CCCC[C@@H](O)C1=CC=CC(=O)C1(OC)OC
InChIInChI=1S/C14H20O4/c1-4-5-6-9-12(15)11-8-7-10-13(16)14(11,17-2)18-3/h4,7-8,10,12,15H,1,5-6,9H2,2-3H3/t12-/m1/s1
InChIKeyKKPPBJWDLCJWDD-GFCCVEGCSA-N
MW252.31 g/mol
LogP1.76
Rot. Bonds7

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

5-[(1R)-1-hydroxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one (PubChem CID 102577411) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-[(1R)-1-hydroxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one
PubChem CID102577411
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name5-[(1R)-1-hydroxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESC=CCCC[C@@H](O)C1=CC=CC(=O)C1(OC)OC
InChIInChI=1S/C14H20O4/c1-4-5-6-9-12(15)11-8-7-10-13(16)14(11,17-2)18-3/h4,7-8,10,12,15H,1,5-6,9H2,2-3H3/t12-/m1/s1
InChIKeyKKPPBJWDLCJWDD-GFCCVEGCSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-Hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 146166017
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
Methyl 4-(4,6-dihydroxy-5-oxocyclohexa-1,3-dien-1-yl)butanoate
CID 174381428
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-(methoxymethoxy)-5-pentylcyclohexa-2,4-dien-1-one
CID 177067672
5-Hydroxy-4,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-one
CID 13509730
2-(9-Hydroxynonyl)-4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 21587082
2-(1-Hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 101141672
2-(1-Hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 101141673
2-(1-Hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 101141674
4-Bromo-2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 101141675
4-Bromo-2-(1-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 101141676
4-Bromo-2-(1-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 101141677

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-hydroxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 5-[(1R)-1-hydroxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one (CID 102577411) is 5-[(1R)-1-hydroxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-[(1R)-1-hydroxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-[(1R)-1-hydroxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one is C=CCCC[C@@H](O)C1=CC=CC(=O)C1(OC)OC.
What is the InChIKey of 5-[(1R)-1-hydroxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The InChIKey is KKPPBJWDLCJWDD-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-5-6-9-12(15)11-8-7-10-13(16)14(11,17-2)18-3/h4,7-8,10,12,15H,1,5-6,9H2,2-3H3/t12-/m1/s1.
What are the key properties of 5-[(1R)-1-hydroxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one?
5-[(1R)-1-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 5-[(1R)-1-hydroxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 102577411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).