2-(3,7-dimethyloctoxy)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde

C20H29NO3 — CID 174441955

IUPAC2-(3,7-dimethyloctoxy)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCc1ccc2c(c1)C(C=O)OC(OCCC(C)CCCC(C)C)=N2
InChIInChI=1S/C20H29NO3/c1-14(2)6-5-7-15(3)10-11-23-20-21-18-9-8-16(4)12-17(18)19(13-22)24-20/h8-9,12-15,19H,5-7,10-11H2,1-4H3
InChIKeyXILQEGUKGASJMS-UHFFFAOYSA-N
MW331.46 g/mol
LogP5.12
Rot. Bonds8

About 2-(3,7-dimethyloctoxy)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde

2-(3,7-dimethyloctoxy)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174441955) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-(3,7-dimethyloctoxy)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name2-(3,7-dimethyloctoxy)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID174441955
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name2-(3,7-dimethyloctoxy)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCc1ccc2c(c1)C(C=O)OC(OCCC(C)CCCC(C)C)=N2
InChIInChI=1S/C20H29NO3/c1-14(2)6-5-7-15(3)10-11-23-20-21-18-9-8-16(4)12-17(18)19(13-22)24-20/h8-9,12-15,19H,5-7,10-11H2,1-4H3
InChIKeyXILQEGUKGASJMS-UHFFFAOYSA-N
XLogP5.12
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.46
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Cetilistat
CID 9952916
2-(2-fluorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde
CID 174503969
6-fluoro-2-methyl-4H-3,1-benzoxazine-4-carbaldehyde
CID 175362125
7-fluoro-2-methyl-4H-3,1-benzoxazine-4-carbaldehyde
CID 175362163
8-fluoro-2-methyl-4H-3,1-benzoxazine-4-carbaldehyde
CID 175490486
o-Aminophenylglyoxal-dimethylacetal
CID 129629945
6-Methyl-2-octyloxy-4H-3,1-benzoxazin-4-one
CID 9817438
6-Methyl-2-pentadecoxy-3,1-benzoxazin-4-one
CID 9865064
2-(2-Ethylhexoxy)-6-methyl-3,1-benzoxazin-4-one
CID 9965774
2-Decoxy-6-methyl-3,1-benzoxazin-4-one
CID 9966727
2-(3,7-Dimethyloctoxy)-6-methyl-3,1-benzoxazin-4-one
CID 9966728
2-Octoxy-6-octyl-3,1-benzoxazin-4-one
CID 10134838

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyloctoxy)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 2-(3,7-dimethyloctoxy)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde (CID 174441955) is 2-(3,7-dimethyloctoxy)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 2-(3,7-dimethyloctoxy)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 2-(3,7-dimethyloctoxy)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde is Cc1ccc2c(c1)C(C=O)OC(OCCC(C)CCCC(C)C)=N2.
What is the InChIKey of 2-(3,7-dimethyloctoxy)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is XILQEGUKGASJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-14(2)6-5-7-15(3)10-11-23-20-21-18-9-8-16(4)12-17(18)19(13-22)24-20/h8-9,12-15,19H,5-7,10-11H2,1-4H3.
What are the key properties of 2-(3,7-dimethyloctoxy)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
2-(3,7-dimethyloctoxy)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 331.46 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyloctoxy)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174441955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).