3-(4-methylideneoctan-3-yloxy)butanenitrile

C13H23NO — CID 156890398

IUPAC3-(4-methylideneoctan-3-yloxy)butanenitrile
SMILESC=C(CCCC)C(CC)OC(C)CC#N
InChIInChI=1S/C13H23NO/c1-5-7-8-11(3)13(6-2)15-12(4)9-10-14/h12-13H,3,5-9H2,1-2,4H3
InChIKeyLDYIUSWIQPJBRP-UHFFFAOYSA-N
MW209.33 g/mol
LogP3.83
Rot. Bonds8

About 3-(4-methylideneoctan-3-yloxy)butanenitrile

3-(4-methylideneoctan-3-yloxy)butanenitrile (PubChem CID 156890398) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 3-(4-methylideneoctan-3-yloxy)butanenitrile.

Molecular Properties

Compound Name3-(4-methylideneoctan-3-yloxy)butanenitrile
PubChem CID156890398
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name3-(4-methylideneoctan-3-yloxy)butanenitrile
SMILESC=C(CCCC)C(CC)OC(C)CC#N
InChIInChI=1S/C13H23NO/c1-5-7-8-11(3)13(6-2)15-12(4)9-10-14/h12-13H,3,5-9H2,1-2,4H3
InChIKeyLDYIUSWIQPJBRP-UHFFFAOYSA-N
XLogP3.83
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylideneheptan-3-yloxy)propanenitrile
CID 156890393
3-(3-methylidenedecan-2-yloxy)propanenitrile
CID 156890381
4-methyl-5-methylidenenonane
CID 123995801
2-methylidenehexanenitrile;prop-2-enenitrile
CID 159125539
2-methylidenehexadecanenitrile
CID 15496090
[(3R)-4-ethenylideneoctan-3-yl] acetate
CID 101219632
[(3S)-2-methyl-4-methylideneoctan-3-yl] acetate
CID 135054062
3-(heptan-2-ylamino)pentanenitrile
CID 61464577
(3S)-5-bromo-3-methylhex-5-enenitrile
CID 11063158
3-(butylamino)butanenitrile
CID 60915360
5-tributylstannylhex-5-enenitrile
CID 11292042
2,6,6-trimethyl-3-methylideneundecane
CID 123351712

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylideneoctan-3-yloxy)butanenitrile?
The IUPAC name of 3-(4-methylideneoctan-3-yloxy)butanenitrile (CID 156890398) is 3-(4-methylideneoctan-3-yloxy)butanenitrile.
What is the SMILES notation for 3-(4-methylideneoctan-3-yloxy)butanenitrile?
The canonical SMILES for 3-(4-methylideneoctan-3-yloxy)butanenitrile is C=C(CCCC)C(CC)OC(C)CC#N.
What is the InChIKey of 3-(4-methylideneoctan-3-yloxy)butanenitrile?
The InChIKey is LDYIUSWIQPJBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-5-7-8-11(3)13(6-2)15-12(4)9-10-14/h12-13H,3,5-9H2,1-2,4H3.
What are the key properties of 3-(4-methylideneoctan-3-yloxy)butanenitrile?
3-(4-methylideneoctan-3-yloxy)butanenitrile has a molecular weight of 209.33 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylideneoctan-3-yloxy)butanenitrile is sourced from PubChem (CID 156890398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).