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

C14H19BrO4 — CID 101141676

IUPAC4-bromo-2-(1-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESC=CCCCC(O)C1=CC(Br)=CC(OC)(OC)C1=O
InChIInChI=1S/C14H19BrO4/c1-4-5-6-7-12(16)11-8-10(15)9-14(18-2,19-3)13(11)17/h4,8-9,12,16H,1,5-7H2,2-3H3
InChIKeyABSKXMLGYWWIIE-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.48
Rot. Bonds7

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

4-bromo-2-(1-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one (PubChem CID 101141676) has the molecular formula C14H19BrO4 and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-bromo-2-(1-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-bromo-2-(1-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
PubChem CID101141676
Molecular FormulaC14H19BrO4
Molecular Weight331.21 g/mol
Exact Mass330.05
IUPAC Name4-bromo-2-(1-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESC=CCCCC(O)C1=CC(Br)=CC(OC)(OC)C1=O
InChIInChI=1S/C14H19BrO4/c1-4-5-6-7-12(16)11-8-10(15)9-14(18-2,19-3)13(11)17/h4,8-9,12,16H,1,5-7H2,2-3H3
InChIKeyABSKXMLGYWWIIE-UHFFFAOYSA-N
XLogP2.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.48
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'}

Analyze 4-bromo-2-(1-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(1R)-1-hydroxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 102577411
2-(4-Hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 146166017
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-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 101141677
4-Bromo-2-[1-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 101141681
4-Bromo-2-[1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 101141682
4-Bromo-2-[1-[tert-butyl(dimethyl)silyl]oxyhept-6-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 101141683

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 4-bromo-2-(1-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one (CID 101141676) is 4-bromo-2-(1-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-bromo-2-(1-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-bromo-2-(1-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one is C=CCCCC(O)C1=CC(Br)=CC(OC)(OC)C1=O.
What is the InChIKey of 4-bromo-2-(1-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The InChIKey is ABSKXMLGYWWIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO4/c1-4-5-6-7-12(16)11-8-10(15)9-14(18-2,19-3)13(11)17/h4,8-9,12,16H,1,5-7H2,2-3H3.
What are the key properties of 4-bromo-2-(1-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
4-bromo-2-(1-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one has a molecular weight of 331.21 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 101141676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).