2-(bromomethyl)-3-decyl-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione

C19H29BrO4 — CID 150014238

IUPAC2-(bromomethyl)-3-decyl-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCC1=C(CBr)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C19H29BrO4/c1-4-5-6-7-8-9-10-11-12-14-15(13-20)17(22)19(24-3)18(23-2)16(14)21/h4-13H2,1-3H3
InChIKeyDDXOEJBLAXBDNN-UHFFFAOYSA-N
MW401.34 g/mol
LogP4.86
Rot. Bonds12

About 2-(bromomethyl)-3-decyl-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione

2-(bromomethyl)-3-decyl-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 150014238) has the molecular formula C19H29BrO4 and a molecular weight of 401.34 g/mol. Its IUPAC name is 2-(bromomethyl)-3-decyl-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(bromomethyl)-3-decyl-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione
PubChem CID150014238
Molecular FormulaC19H29BrO4
Molecular Weight401.34 g/mol
Exact Mass400.12
IUPAC Name2-(bromomethyl)-3-decyl-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCC1=C(CBr)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C19H29BrO4/c1-4-5-6-7-8-9-10-11-12-14-15(13-20)17(22)19(24-3)18(23-2)16(14)21/h4-13H2,1-3H3
InChIKeyDDXOEJBLAXBDNN-UHFFFAOYSA-N
XLogP4.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 15294744
2-(2-hydroxyethyl)-3,6-dimethoxy-5-pentylcyclohexa-2,5-diene-1,4-dione
CID 131717988
3-hexyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 118733915
2-(10-aminodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 175924083
2,3-dibutyl-4,5-dipropylcyclopenta-2,4-dien-1-one
CID 86058900
2,3-dimethoxy-5-methyl-6-[(E)-8-nitroheptadec-8-enyl]cyclohexa-2,5-diene-1,4-dione
CID 167227129
2-(hydroxymethyl)-3,5-dimethyl-6-undecylcyclohexa-2,5-dien-1-one
CID 70336436
10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl acetate
CID 11090205
2,3-dimethoxy-5-methyl-6-(6-morpholin-4-yldecyl)cyclohexa-2,5-diene-1,4-dione
CID 57193030
2,5-dibromo-3-heptyl-6-methylcyclohexa-2,5-diene-1,4-dione
CID 15632229
3,4-dioctyl-2,5-bis(trimethylsilyl)cyclopenta-2,4-dien-1-one
CID 101003600
2-(8,8-dideuterio-10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 72710864

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-decyl-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(bromomethyl)-3-decyl-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione (CID 150014238) is 2-(bromomethyl)-3-decyl-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(bromomethyl)-3-decyl-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(bromomethyl)-3-decyl-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCC1=C(CBr)C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of 2-(bromomethyl)-3-decyl-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is DDXOEJBLAXBDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrO4/c1-4-5-6-7-8-9-10-11-12-14-15(13-20)17(22)19(24-3)18(23-2)16(14)21/h4-13H2,1-3H3.
What are the key properties of 2-(bromomethyl)-3-decyl-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione?
2-(bromomethyl)-3-decyl-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 401.34 g/mol, XLogP of 4.86, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-decyl-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 150014238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).