3,3,4-trimethyl-4-(5-propan-2-yloxan-2-yl)pentanenitrile

C16H29NO — CID 166782195

IUPAC3,3,4-trimethyl-4-(5-propan-2-yloxan-2-yl)pentanenitrile
SMILESCC(C)C1CCC(C(C)(C)C(C)(C)CC#N)OC1
InChIInChI=1S/C16H29NO/c1-12(2)13-7-8-14(18-11-13)16(5,6)15(3,4)9-10-17/h12-14H,7-9,11H2,1-6H3
InChIKeyGRRPABHYPLDQPE-UHFFFAOYSA-N
MW251.41 g/mol
LogP4.40
Rot. Bonds4

About 3,3,4-trimethyl-4-(5-propan-2-yloxan-2-yl)pentanenitrile

3,3,4-trimethyl-4-(5-propan-2-yloxan-2-yl)pentanenitrile (PubChem CID 166782195) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 3,3,4-trimethyl-4-(5-propan-2-yloxan-2-yl)pentanenitrile.

Molecular Properties

Compound Name3,3,4-trimethyl-4-(5-propan-2-yloxan-2-yl)pentanenitrile
PubChem CID166782195
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name3,3,4-trimethyl-4-(5-propan-2-yloxan-2-yl)pentanenitrile
SMILESCC(C)C1CCC(C(C)(C)C(C)(C)CC#N)OC1
InChIInChI=1S/C16H29NO/c1-12(2)13-7-8-14(18-11-13)16(5,6)15(3,4)9-10-17/h12-14H,7-9,11H2,1-6H3
InChIKeyGRRPABHYPLDQPE-UHFFFAOYSA-N
XLogP4.40
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,4-trimethyl-4-(5-propan-2-yloxan-2-yl)pentanenitrile?
The IUPAC name of 3,3,4-trimethyl-4-(5-propan-2-yloxan-2-yl)pentanenitrile (CID 166782195) is 3,3,4-trimethyl-4-(5-propan-2-yloxan-2-yl)pentanenitrile.
What is the SMILES notation for 3,3,4-trimethyl-4-(5-propan-2-yloxan-2-yl)pentanenitrile?
The canonical SMILES for 3,3,4-trimethyl-4-(5-propan-2-yloxan-2-yl)pentanenitrile is CC(C)C1CCC(C(C)(C)C(C)(C)CC#N)OC1.
What is the InChIKey of 3,3,4-trimethyl-4-(5-propan-2-yloxan-2-yl)pentanenitrile?
The InChIKey is GRRPABHYPLDQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-12(2)13-7-8-14(18-11-13)16(5,6)15(3,4)9-10-17/h12-14H,7-9,11H2,1-6H3.
What are the key properties of 3,3,4-trimethyl-4-(5-propan-2-yloxan-2-yl)pentanenitrile?
3,3,4-trimethyl-4-(5-propan-2-yloxan-2-yl)pentanenitrile has a molecular weight of 251.41 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trimethyl-4-(5-propan-2-yloxan-2-yl)pentanenitrile is sourced from PubChem (CID 166782195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).