(4Z)-4,5-dimethyl-2,3,7,8,9,10-hexahydro-1,6,3-dioxazecine

C9H17NO2 — CID 118586820

IUPAC(4Z)-4,5-dimethyl-2,3,7,8,9,10-hexahydro-1,6,3-dioxazecine
SMILESC/C1=C(\C)OCCCCOCN1
InChIInChI=1S/C9H17NO2/c1-8-9(2)12-6-4-3-5-11-7-10-8/h10H,3-7H2,1-2H3/b9-8-
InChIKeyHGKGFVNZIKLPKS-HJWRWDBZSA-N
MW171.24 g/mol
LogP1.61
Rot. Bonds

About (4Z)-4,5-dimethyl-2,3,7,8,9,10-hexahydro-1,6,3-dioxazecine

(4Z)-4,5-dimethyl-2,3,7,8,9,10-hexahydro-1,6,3-dioxazecine (PubChem CID 118586820) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (4Z)-4,5-dimethyl-2,3,7,8,9,10-hexahydro-1,6,3-dioxazecine.

Molecular Properties

Compound Name(4Z)-4,5-dimethyl-2,3,7,8,9,10-hexahydro-1,6,3-dioxazecine
PubChem CID118586820
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(4Z)-4,5-dimethyl-2,3,7,8,9,10-hexahydro-1,6,3-dioxazecine
SMILESC/C1=C(\C)OCCCCOCN1
InChIInChI=1S/C9H17NO2/c1-8-9(2)12-6-4-3-5-11-7-10-8/h10H,3-7H2,1-2H3/b9-8-
InChIKeyHGKGFVNZIKLPKS-HJWRWDBZSA-N
XLogP1.61
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4,5-dimethyl-2,3,7,8,9,10-hexahydro-1,6,3-dioxazecine?
The IUPAC name of (4Z)-4,5-dimethyl-2,3,7,8,9,10-hexahydro-1,6,3-dioxazecine (CID 118586820) is (4Z)-4,5-dimethyl-2,3,7,8,9,10-hexahydro-1,6,3-dioxazecine.
What is the SMILES notation for (4Z)-4,5-dimethyl-2,3,7,8,9,10-hexahydro-1,6,3-dioxazecine?
The canonical SMILES for (4Z)-4,5-dimethyl-2,3,7,8,9,10-hexahydro-1,6,3-dioxazecine is C/C1=C(\C)OCCCCOCN1.
What is the InChIKey of (4Z)-4,5-dimethyl-2,3,7,8,9,10-hexahydro-1,6,3-dioxazecine?
The InChIKey is HGKGFVNZIKLPKS-HJWRWDBZSA-N. The full InChI is InChI=1S/C9H17NO2/c1-8-9(2)12-6-4-3-5-11-7-10-8/h10H,3-7H2,1-2H3/b9-8-.
What are the key properties of (4Z)-4,5-dimethyl-2,3,7,8,9,10-hexahydro-1,6,3-dioxazecine?
(4Z)-4,5-dimethyl-2,3,7,8,9,10-hexahydro-1,6,3-dioxazecine has a molecular weight of 171.24 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4,5-dimethyl-2,3,7,8,9,10-hexahydro-1,6,3-dioxazecine is sourced from PubChem (CID 118586820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).