6,8-dimethyl-2-octoxy-4H-3,1-benzoxazine-4-carbaldehyde

C19H27NO3 — CID 174493039

IUPAC6,8-dimethyl-2-octoxy-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCCCCCCCCOC1=Nc2c(C)cc(C)cc2C(C=O)O1
InChIInChI=1S/C19H27NO3/c1-4-5-6-7-8-9-10-22-19-20-18-15(3)11-14(2)12-16(18)17(13-21)23-19/h11-13,17H,4-10H2,1-3H3
InChIKeyQVPGSIWARJPARY-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.94
Rot. Bonds8

About 6,8-dimethyl-2-octoxy-4H-3,1-benzoxazine-4-carbaldehyde

6,8-dimethyl-2-octoxy-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174493039) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 6,8-dimethyl-2-octoxy-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name6,8-dimethyl-2-octoxy-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID174493039
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name6,8-dimethyl-2-octoxy-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCCCCCCCCOC1=Nc2c(C)cc(C)cc2C(C=O)O1
InChIInChI=1S/C19H27NO3/c1-4-5-6-7-8-9-10-22-19-20-18-15(3)11-14(2)12-16(18)17(13-21)23-19/h11-13,17H,4-10H2,1-3H3
InChIKeyQVPGSIWARJPARY-UHFFFAOYSA-N
XLogP4.94
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-hexoxy-4H-3,1-benzoxazine-4-carbaldehyde
CID 174492924
ethane;2-hexoxy-1,3,5-trimethylbenzene
CID 143283157
5-dodecoxy-3-(3-nitrophenyl)-2H-1,3,4-oxadiazole-2-carbaldehyde
CID 174465454
hexyl 2,4,6-trimethylbenzenesulfonate
CID 71416672
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
6-methyl-2-tetradecoxy-4H-3,1-benzoxazine
CID 141058828
2-ethyl-4-hexoxy-1-methylbenzene
CID 143189460
2-hexadecyl-1,3,5-trimethylbenzene
CID 86119723
2-heptyl-1,3,5-trimethylbenzene
CID 91176517
(4-pentoxyphenyl)-(2,4,6-trimethylphenyl)iodanium
CID 89019643
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-2-octoxy-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 6,8-dimethyl-2-octoxy-4H-3,1-benzoxazine-4-carbaldehyde (CID 174493039) is 6,8-dimethyl-2-octoxy-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 6,8-dimethyl-2-octoxy-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 6,8-dimethyl-2-octoxy-4H-3,1-benzoxazine-4-carbaldehyde is CCCCCCCCOC1=Nc2c(C)cc(C)cc2C(C=O)O1.
What is the InChIKey of 6,8-dimethyl-2-octoxy-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is QVPGSIWARJPARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-4-5-6-7-8-9-10-22-19-20-18-15(3)11-14(2)12-16(18)17(13-21)23-19/h11-13,17H,4-10H2,1-3H3.
What are the key properties of 6,8-dimethyl-2-octoxy-4H-3,1-benzoxazine-4-carbaldehyde?
6,8-dimethyl-2-octoxy-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 317.43 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-2-octoxy-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174493039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).