8-ethoxy-4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde

C16H21NO5 — CID 94762266

IUPAC8-ethoxy-4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
SMILESCCOc1cc(C=O)cc2c1OC(C)(C)C(=O)N2CCCO
InChIInChI=1S/C16H21NO5/c1-4-21-13-9-11(10-19)8-12-14(13)22-16(2,3)15(20)17(12)6-5-7-18/h8-10,18H,4-7H2,1-3H3
InChIKeyOWESMMCXXDQURD-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.78
Rot. Bonds6

About 8-ethoxy-4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde

8-ethoxy-4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde (PubChem CID 94762266) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 8-ethoxy-4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name8-ethoxy-4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
PubChem CID94762266
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name8-ethoxy-4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
SMILESCCOc1cc(C=O)cc2c1OC(C)(C)C(=O)N2CCCO
InChIInChI=1S/C16H21NO5/c1-4-21-13-9-11(10-19)8-12-14(13)22-16(2,3)15(20)17(12)6-5-7-18/h8-10,18H,4-7H2,1-3H3
InChIKeyOWESMMCXXDQURD-UHFFFAOYSA-N
XLogP1.78
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-methoxy-2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde
CID 82155652
8-ethoxy-2,2-diethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde
CID 94762234
2,2,4-trimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156054
8-methoxy-2,2-dimethyl-3-oxo-4-(2-oxopropyl)-1,4-benzoxazine-6-carbaldehyde
CID 82155661
4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82155978
8-methoxy-2,2-dimethyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
CID 82155665
3-(8-ethoxy-6-formyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82155916
2,2-diethyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
CID 82156064
4-(2-hydroxyethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 82155515
6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82155674
3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde
CID 107703888
5-ethoxy-4-methylbenzene-1,3-dicarbaldehyde
CID 139667208

Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 8-ethoxy-4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde (CID 94762266) is 8-ethoxy-4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 8-ethoxy-4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 8-ethoxy-4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde is CCOc1cc(C=O)cc2c1OC(C)(C)C(=O)N2CCCO.
What is the InChIKey of 8-ethoxy-4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is OWESMMCXXDQURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-4-21-13-9-11(10-19)8-12-14(13)22-16(2,3)15(20)17(12)6-5-7-18/h8-10,18H,4-7H2,1-3H3.
What are the key properties of 8-ethoxy-4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde?
8-ethoxy-4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 307.35 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 94762266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).