5-[4-[(4-methyl-5-oxooxolan-2-yl)methoxy]butoxymethyl]-2-oxooxolane-3-carbonitrile

C16H23NO6 — CID 142296987

IUPAC5-[4-[(4-methyl-5-oxooxolan-2-yl)methoxy]butoxymethyl]-2-oxooxolane-3-carbonitrile
SMILESCC1CC(COCCCCOCC2CC(C#N)C(=O)O2)OC1=O
InChIInChI=1S/C16H23NO6/c1-11-6-13(22-15(11)18)9-20-4-2-3-5-21-10-14-7-12(8-17)16(19)23-14/h11-14H,2-7,9-10H2,1H3
InChIKeyJVPZKYDYYGHNGG-UHFFFAOYSA-N
MW325.36 g/mol
LogP1.21
Rot. Bonds9

About 5-[4-[(4-methyl-5-oxooxolan-2-yl)methoxy]butoxymethyl]-2-oxooxolane-3-carbonitrile

5-[4-[(4-methyl-5-oxooxolan-2-yl)methoxy]butoxymethyl]-2-oxooxolane-3-carbonitrile (PubChem CID 142296987) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is 5-[4-[(4-methyl-5-oxooxolan-2-yl)methoxy]butoxymethyl]-2-oxooxolane-3-carbonitrile.

Molecular Properties

Compound Name5-[4-[(4-methyl-5-oxooxolan-2-yl)methoxy]butoxymethyl]-2-oxooxolane-3-carbonitrile
PubChem CID142296987
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name5-[4-[(4-methyl-5-oxooxolan-2-yl)methoxy]butoxymethyl]-2-oxooxolane-3-carbonitrile
SMILESCC1CC(COCCCCOCC2CC(C#N)C(=O)O2)OC1=O
InChIInChI=1S/C16H23NO6/c1-11-6-13(22-15(11)18)9-20-4-2-3-5-21-10-14-7-12(8-17)16(19)23-14/h11-14H,2-7,9-10H2,1H3
InChIKeyJVPZKYDYYGHNGG-UHFFFAOYSA-N
XLogP1.21
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-methyl-5-oxooxolan-2-yl)methoxy]butoxymethyl]-2-oxooxolane-3-carbonitrile?
The IUPAC name of 5-[4-[(4-methyl-5-oxooxolan-2-yl)methoxy]butoxymethyl]-2-oxooxolane-3-carbonitrile (CID 142296987) is 5-[4-[(4-methyl-5-oxooxolan-2-yl)methoxy]butoxymethyl]-2-oxooxolane-3-carbonitrile.
What is the SMILES notation for 5-[4-[(4-methyl-5-oxooxolan-2-yl)methoxy]butoxymethyl]-2-oxooxolane-3-carbonitrile?
The canonical SMILES for 5-[4-[(4-methyl-5-oxooxolan-2-yl)methoxy]butoxymethyl]-2-oxooxolane-3-carbonitrile is CC1CC(COCCCCOCC2CC(C#N)C(=O)O2)OC1=O.
What is the InChIKey of 5-[4-[(4-methyl-5-oxooxolan-2-yl)methoxy]butoxymethyl]-2-oxooxolane-3-carbonitrile?
The InChIKey is JVPZKYDYYGHNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6/c1-11-6-13(22-15(11)18)9-20-4-2-3-5-21-10-14-7-12(8-17)16(19)23-14/h11-14H,2-7,9-10H2,1H3.
What are the key properties of 5-[4-[(4-methyl-5-oxooxolan-2-yl)methoxy]butoxymethyl]-2-oxooxolane-3-carbonitrile?
5-[4-[(4-methyl-5-oxooxolan-2-yl)methoxy]butoxymethyl]-2-oxooxolane-3-carbonitrile has a molecular weight of 325.36 g/mol, XLogP of 1.21, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-methyl-5-oxooxolan-2-yl)methoxy]butoxymethyl]-2-oxooxolane-3-carbonitrile is sourced from PubChem (CID 142296987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).