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

C15H21BrO4 — CID 101141677

IUPAC4-bromo-2-(1-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESC=CCCCCC(O)C1=CC(Br)=CC(OC)(OC)C1=O
InChIInChI=1S/C15H21BrO4/c1-4-5-6-7-8-13(17)12-9-11(16)10-15(19-2,20-3)14(12)18/h4,9-10,13,17H,1,5-8H2,2-3H3
InChIKeyUTFAARBGTHETEK-UHFFFAOYSA-N
MW345.23 g/mol
LogP2.87
Rot. Bonds8

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

4-bromo-2-(1-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one (PubChem CID 101141677) has the molecular formula C15H21BrO4 and a molecular weight of 345.23 g/mol. Its IUPAC name is 4-bromo-2-(1-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-bromo-2-(1-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
PubChem CID101141677
Molecular FormulaC15H21BrO4
Molecular Weight345.23 g/mol
Exact Mass344.06
IUPAC Name4-bromo-2-(1-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESC=CCCCCC(O)C1=CC(Br)=CC(OC)(OC)C1=O
InChIInChI=1S/C15H21BrO4/c1-4-5-6-7-8-13(17)12-9-11(16)10-15(19-2,20-3)14(12)18/h4,9-10,13,17H,1,5-8H2,2-3H3
InChIKeyUTFAARBGTHETEK-UHFFFAOYSA-N
XLogP2.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 52.87
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

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-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 101141676
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-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 4-bromo-2-(1-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one (CID 101141677) is 4-bromo-2-(1-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-bromo-2-(1-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-bromo-2-(1-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one is C=CCCCCC(O)C1=CC(Br)=CC(OC)(OC)C1=O.
What is the InChIKey of 4-bromo-2-(1-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The InChIKey is UTFAARBGTHETEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO4/c1-4-5-6-7-8-13(17)12-9-11(16)10-15(19-2,20-3)14(12)18/h4,9-10,13,17H,1,5-8H2,2-3H3.
What are the key properties of 4-bromo-2-(1-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
4-bromo-2-(1-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one has a molecular weight of 345.23 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 101141677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).