acetonitrile;methoxymethane;(3E)-4-methoxy-2-methylpenta-1,3-diene;propane

C14H29NO2 — CID 144653541

IUPACacetonitrile;methoxymethane;(3E)-4-methoxy-2-methylpenta-1,3-diene;propane
SMILESC=C(C)/C=C(\C)OC.CC#N.CCC.COC
InChIInChI=1S/C7H12O.C3H8.C2H3N.C2H6O/c1-6(2)5-7(3)8-4;1-3-2;1-2-3;1-3-2/h5H,1H2,2-4H3;3H2,1-2H3;1H3;1-2H3/b7-5+;;;
InChIKeyLXGNHDFLWHHTIO-OACAQMFHSA-N
MW243.39 g/mol
LogP4.32
Rot. Bonds2

About acetonitrile;methoxymethane;(3E)-4-methoxy-2-methylpenta-1,3-diene;propane

acetonitrile;methoxymethane;(3E)-4-methoxy-2-methylpenta-1,3-diene;propane (PubChem CID 144653541) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is acetonitrile;methoxymethane;(3E)-4-methoxy-2-methylpenta-1,3-diene;propane.

Molecular Properties

Compound Nameacetonitrile;methoxymethane;(3E)-4-methoxy-2-methylpenta-1,3-diene;propane
PubChem CID144653541
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Nameacetonitrile;methoxymethane;(3E)-4-methoxy-2-methylpenta-1,3-diene;propane
SMILESC=C(C)/C=C(\C)OC.CC#N.CCC.COC
InChIInChI=1S/C7H12O.C3H8.C2H3N.C2H6O/c1-6(2)5-7(3)8-4;1-3-2;1-2-3;1-3-2/h5H,1H2,2-4H3;3H2,1-2H3;1H3;1-2H3/b7-5+;;;
InChIKeyLXGNHDFLWHHTIO-OACAQMFHSA-N
XLogP4.32
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-methylpenta-2,4-dienenitrile
CID 54546329
(3E)-3-fluoro-2-methoxy-5-methylhexa-1,3,5-triene;propane
CID 143383116
2,4-dimethoxypenta-1,3-diene
CID 90861204
diethyl [(2Z)-4-methylpenta-2,4-dien-2-yl] phosphite
CID 58067917
(E)-4-methoxy-N-methyl-2-methylidenepent-3-en-1-amine
CID 142133536
acetonitrile;propane;propan-2-one
CID 18955680
O-[(2Z)-4-methylpenta-2,4-dien-2-yl]hydroxylamine
CID 89191729
(1E)-1-methoxy-3-methylbuta-1,3-dien-1-ol
CID 134856405
acetonitrile;methyl acetate
CID 18363384
methoxymethane;2-methylbuta-1,3-diene
CID 159763877
ethane;(E)-N-ethyl-4-methoxypent-3-en-2-imine
CID 142313444
2-ethenyl-4-methylpenta-2,4-dienenitrile
CID 123944173

Frequently Asked Questions

What is the IUPAC name of acetonitrile;methoxymethane;(3E)-4-methoxy-2-methylpenta-1,3-diene;propane?
The IUPAC name of acetonitrile;methoxymethane;(3E)-4-methoxy-2-methylpenta-1,3-diene;propane (CID 144653541) is acetonitrile;methoxymethane;(3E)-4-methoxy-2-methylpenta-1,3-diene;propane.
What is the SMILES notation for acetonitrile;methoxymethane;(3E)-4-methoxy-2-methylpenta-1,3-diene;propane?
The canonical SMILES for acetonitrile;methoxymethane;(3E)-4-methoxy-2-methylpenta-1,3-diene;propane is C=C(C)/C=C(\C)OC.CC#N.CCC.COC.
What is the InChIKey of acetonitrile;methoxymethane;(3E)-4-methoxy-2-methylpenta-1,3-diene;propane?
The InChIKey is LXGNHDFLWHHTIO-OACAQMFHSA-N. The full InChI is InChI=1S/C7H12O.C3H8.C2H3N.C2H6O/c1-6(2)5-7(3)8-4;1-3-2;1-2-3;1-3-2/h5H,1H2,2-4H3;3H2,1-2H3;1H3;1-2H3/b7-5+;;;.
What are the key properties of acetonitrile;methoxymethane;(3E)-4-methoxy-2-methylpenta-1,3-diene;propane?
acetonitrile;methoxymethane;(3E)-4-methoxy-2-methylpenta-1,3-diene;propane has a molecular weight of 243.39 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;methoxymethane;(3E)-4-methoxy-2-methylpenta-1,3-diene;propane is sourced from PubChem (CID 144653541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).