6,6-dimethyl-2-tetradecoxy-2H-3,1-benzoxazin-4-one

C24H39NO3 — CID 150884191

IUPAC6,6-dimethyl-2-tetradecoxy-2H-3,1-benzoxazin-4-one
SMILESCCCCCCCCCCCCCCOC1N=C2C=CC(C)(C)C=C2C(=O)O1
InChIInChI=1S/C24H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-27-23-25-21-16-17-24(2,3)19-20(21)22(26)28-23/h16-17,19,23H,4-15,18H2,1-3H3
InChIKeyKWQRHPDRXTYQTR-UHFFFAOYSA-N
MW389.58 g/mol
LogP6.51
Rot. Bonds14

About 6,6-dimethyl-2-tetradecoxy-2H-3,1-benzoxazin-4-one

6,6-dimethyl-2-tetradecoxy-2H-3,1-benzoxazin-4-one (PubChem CID 150884191) has the molecular formula C24H39NO3 and a molecular weight of 389.58 g/mol. Its IUPAC name is 6,6-dimethyl-2-tetradecoxy-2H-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6,6-dimethyl-2-tetradecoxy-2H-3,1-benzoxazin-4-one
PubChem CID150884191
Molecular FormulaC24H39NO3
Molecular Weight389.58 g/mol
Exact Mass389.29
IUPAC Name6,6-dimethyl-2-tetradecoxy-2H-3,1-benzoxazin-4-one
SMILESCCCCCCCCCCCCCCOC1N=C2C=CC(C)(C)C=C2C(=O)O1
InChIInChI=1S/C24H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-27-23-25-21-16-17-24(2,3)19-20(21)22(26)28-23/h16-17,19,23H,4-15,18H2,1-3H3
InChIKeyKWQRHPDRXTYQTR-UHFFFAOYSA-N
XLogP6.51
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-tetradecoxy-2H-3,1-benzoxazin-4-one?
The IUPAC name of 6,6-dimethyl-2-tetradecoxy-2H-3,1-benzoxazin-4-one (CID 150884191) is 6,6-dimethyl-2-tetradecoxy-2H-3,1-benzoxazin-4-one.
What is the SMILES notation for 6,6-dimethyl-2-tetradecoxy-2H-3,1-benzoxazin-4-one?
The canonical SMILES for 6,6-dimethyl-2-tetradecoxy-2H-3,1-benzoxazin-4-one is CCCCCCCCCCCCCCOC1N=C2C=CC(C)(C)C=C2C(=O)O1.
What is the InChIKey of 6,6-dimethyl-2-tetradecoxy-2H-3,1-benzoxazin-4-one?
The InChIKey is KWQRHPDRXTYQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-27-23-25-21-16-17-24(2,3)19-20(21)22(26)28-23/h16-17,19,23H,4-15,18H2,1-3H3.
What are the key properties of 6,6-dimethyl-2-tetradecoxy-2H-3,1-benzoxazin-4-one?
6,6-dimethyl-2-tetradecoxy-2H-3,1-benzoxazin-4-one has a molecular weight of 389.58 g/mol, XLogP of 6.51, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-tetradecoxy-2H-3,1-benzoxazin-4-one is sourced from PubChem (CID 150884191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).