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

C13H17BrO4 — CID 101141675

IUPAC4-bromo-2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESC=CCCC(O)C1=CC(Br)=CC(OC)(OC)C1=O
InChIInChI=1S/C13H17BrO4/c1-4-5-6-11(15)10-7-9(14)8-13(17-2,18-3)12(10)16/h4,7-8,11,15H,1,5-6H2,2-3H3
InChIKeyPXHPFGQSJIRLRK-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.09
Rot. Bonds6

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

4-bromo-2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one (PubChem CID 101141675) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is 4-bromo-2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-bromo-2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
PubChem CID101141675
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Name4-bromo-2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESC=CCCC(O)C1=CC(Br)=CC(OC)(OC)C1=O
InChIInChI=1S/C13H17BrO4/c1-4-5-6-11(15)10-7-9(14)8-13(17-2,18-3)12(10)16/h4,7-8,11,15H,1,5-6H2,2-3H3
InChIKeyPXHPFGQSJIRLRK-UHFFFAOYSA-N
XLogP2.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.09
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

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-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
4-Bromo-2-[1-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 101141681

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 4-bromo-2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one (CID 101141675) is 4-bromo-2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-bromo-2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-bromo-2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one is C=CCCC(O)C1=CC(Br)=CC(OC)(OC)C1=O.
What is the InChIKey of 4-bromo-2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The InChIKey is PXHPFGQSJIRLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-4-5-6-11(15)10-7-9(14)8-13(17-2,18-3)12(10)16/h4,7-8,11,15H,1,5-6H2,2-3H3.
What are the key properties of 4-bromo-2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
4-bromo-2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one has a molecular weight of 317.18 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 101141675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).