ethane;(2E,3Z,5Z)-2-ethylidene-7-methylocta-3,5-dienenitrile

C13H21N — CID 142062606

IUPACethane;(2E,3Z,5Z)-2-ethylidene-7-methylocta-3,5-dienenitrile
SMILESC/C=C(C#N)\C=C/C=C\C(C)C.CC
InChIInChI=1S/C11H15N.C2H6/c1-4-11(9-12)8-6-5-7-10(2)3;1-2/h4-8,10H,1-3H3;1-2H3/b7-5-,8-6-,11-4+;
InChIKeyYXDSIXYTEWNAOM-TUYZAWJJSA-N
MW191.32 g/mol
LogP4.25
Rot. Bonds3

About ethane;(2E,3Z,5Z)-2-ethylidene-7-methylocta-3,5-dienenitrile

ethane;(2E,3Z,5Z)-2-ethylidene-7-methylocta-3,5-dienenitrile (PubChem CID 142062606) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is ethane;(2E,3Z,5Z)-2-ethylidene-7-methylocta-3,5-dienenitrile.

Molecular Properties

Compound Nameethane;(2E,3Z,5Z)-2-ethylidene-7-methylocta-3,5-dienenitrile
PubChem CID142062606
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Nameethane;(2E,3Z,5Z)-2-ethylidene-7-methylocta-3,5-dienenitrile
SMILESC/C=C(C#N)\C=C/C=C\C(C)C.CC
InChIInChI=1S/C11H15N.C2H6/c1-4-11(9-12)8-6-5-7-10(2)3;1-2/h4-8,10H,1-3H3;1-2H3/b7-5-,8-6-,11-4+;
InChIKeyYXDSIXYTEWNAOM-TUYZAWJJSA-N
XLogP4.25
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z)-2,6-dimethylhepta-2,4-dienenitrile;ethane
CID 142548648
(E)-2,5-dimethylhex-3-ene;(3E,5E)-2,7-dimethylocta-3,5-diene
CID 158024644
(Z,2E)-2-ethylidene-5-methylidene-6-oxohept-3-enenitrile
CID 138502287
(1E,3E)-1-iodo-5-methylhexa-1,3-diene
CID 88539318
(3Z,5Z)-7-methyl-2-(trifluoromethyl)octa-1,3,5-triene
CID 143179435
methanol;N-[(2E,4Z,6E)-8-methyl-3-propan-2-ylnona-2,4,6-trien-2-yl]methanimine
CID 142914051
(2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dienenitrile
CID 89217494
(1E,3Z)-5-methylhexa-1,3-dien-1-amine
CID 163516351
ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienenitrile
CID 143537599
ethane;N-[(1Z,3Z)-5-methylhexa-1,3-dienyl]methanimine
CID 143010225
(E)-2-propan-2-ylbut-2-enenitrile
CID 145155046
(2E,3Z,5E)-2-ethylidene-6-[[(6E)-7-hexan-3-yloxy-4-methyl-5-methylideneocta-1,6-dien-2-yl]amino]hexa-3,5-dienenitrile
CID 142888773

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,3Z,5Z)-2-ethylidene-7-methylocta-3,5-dienenitrile?
The IUPAC name of ethane;(2E,3Z,5Z)-2-ethylidene-7-methylocta-3,5-dienenitrile (CID 142062606) is ethane;(2E,3Z,5Z)-2-ethylidene-7-methylocta-3,5-dienenitrile.
What is the SMILES notation for ethane;(2E,3Z,5Z)-2-ethylidene-7-methylocta-3,5-dienenitrile?
The canonical SMILES for ethane;(2E,3Z,5Z)-2-ethylidene-7-methylocta-3,5-dienenitrile is C/C=C(C#N)\C=C/C=C\C(C)C.CC.
What is the InChIKey of ethane;(2E,3Z,5Z)-2-ethylidene-7-methylocta-3,5-dienenitrile?
The InChIKey is YXDSIXYTEWNAOM-TUYZAWJJSA-N. The full InChI is InChI=1S/C11H15N.C2H6/c1-4-11(9-12)8-6-5-7-10(2)3;1-2/h4-8,10H,1-3H3;1-2H3/b7-5-,8-6-,11-4+;.
What are the key properties of ethane;(2E,3Z,5Z)-2-ethylidene-7-methylocta-3,5-dienenitrile?
ethane;(2E,3Z,5Z)-2-ethylidene-7-methylocta-3,5-dienenitrile has a molecular weight of 191.32 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,3Z,5Z)-2-ethylidene-7-methylocta-3,5-dienenitrile is sourced from PubChem (CID 142062606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).