6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole

C10H17NO — CID 140739944

IUPAC6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
SMILESCC(C)C1CCC2N=COC2C1
InChIInChI=1S/C10H17NO/c1-7(2)8-3-4-9-10(5-8)12-6-11-9/h6-10H,3-5H2,1-2H3
InChIKeyVZLNQQOACJMHFF-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.24
Rot. Bonds1

About 6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole

6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole (PubChem CID 140739944) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole.

Molecular Properties

Compound Name6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
PubChem CID140739944
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
SMILESCC(C)C1CCC2N=COC2C1
InChIInChI=1S/C10H17NO/c1-7(2)8-3-4-9-10(5-8)12-6-11-9/h6-10H,3-5H2,1-2H3
InChIKeyVZLNQQOACJMHFF-UHFFFAOYSA-N
XLogP2.24
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-Dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
CID 89747965
N-[4-(4-methoxycyclohexyl)cyclohexyl]methanimine
CID 129252537
6-Tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
CID 139494800
5-Tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
CID 139495047
2-Ethyl-6-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
CID 140426580
4,5,7-Trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
CID 140521217
5,6,7-Trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
CID 140521244
4-Propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
CID 140739925
5-Propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
CID 140739934
7-Propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
CID 140739942
(7aS)-6-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
CID 143345046
6-Ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
CID 143587885

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole?
The IUPAC name of 6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole (CID 140739944) is 6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole.
What is the SMILES notation for 6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole?
The canonical SMILES for 6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole is CC(C)C1CCC2N=COC2C1.
What is the InChIKey of 6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole?
The InChIKey is VZLNQQOACJMHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-7(2)8-3-4-9-10(5-8)12-6-11-9/h6-10H,3-5H2,1-2H3.
What are the key properties of 6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole?
6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole has a molecular weight of 167.25 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole is sourced from PubChem (CID 140739944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).