acetonitrile;2,4-dimethyloxane

C9H17NO — CID 144710823

IUPACacetonitrile;2,4-dimethyloxane
SMILESCC#N.CC1CCOC(C)C1
InChIInChI=1S/C7H14O.C2H3N/c1-6-3-4-8-7(2)5-6;1-2-3/h6-7H,3-5H2,1-2H3;1H3
InChIKeyYHFVROHXZXCOHM-UHFFFAOYSA-N
MW155.24 g/mol
LogP2.35
Rot. Bonds

About acetonitrile;2,4-dimethyloxane

acetonitrile;2,4-dimethyloxane (PubChem CID 144710823) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is acetonitrile;2,4-dimethyloxane.

Molecular Properties

Compound Nameacetonitrile;2,4-dimethyloxane
PubChem CID144710823
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Nameacetonitrile;2,4-dimethyloxane
SMILESCC#N.CC1CCOC(C)C1
InChIInChI=1S/C7H14O.C2H3N/c1-6-3-4-8-7(2)5-6;1-2-3/h6-7H,3-5H2,1-2H3;1H3
InChIKeyYHFVROHXZXCOHM-UHFFFAOYSA-N
XLogP2.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-2,4-dimethyloxane
CID 129313541
2,4-dimethyloxane;ethane
CID 143101228
acetylene;2,4-dimethyloxane
CID 142252938
2,4-dimethyloxane;methane;methanol
CID 145467505
2,4-dimethyloxane;ethene;methanol
CID 145468065
2-methyl-4-(oxiran-2-yl)oxane
CID 126541590
(2-methyloxan-4-yl)phosphane
CID 156867096
cyano 2-methyloxane-4-carboxylate
CID 123726921
(2R,4S)-2-cyclopropyl-4-methyloxane
CID 118913002
2,6-dimethyl-1,3-dioxocane
CID 67957151
(2S,4R)-2-methyl-4-propan-2-yloxane
CID 177186832
2-methyloxane-4-carboxylic acid
CID 3729256

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2,4-dimethyloxane?
The IUPAC name of acetonitrile;2,4-dimethyloxane (CID 144710823) is acetonitrile;2,4-dimethyloxane.
What is the SMILES notation for acetonitrile;2,4-dimethyloxane?
The canonical SMILES for acetonitrile;2,4-dimethyloxane is CC#N.CC1CCOC(C)C1.
What is the InChIKey of acetonitrile;2,4-dimethyloxane?
The InChIKey is YHFVROHXZXCOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O.C2H3N/c1-6-3-4-8-7(2)5-6;1-2-3/h6-7H,3-5H2,1-2H3;1H3.
What are the key properties of acetonitrile;2,4-dimethyloxane?
acetonitrile;2,4-dimethyloxane has a molecular weight of 155.24 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2,4-dimethyloxane is sourced from PubChem (CID 144710823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).