ethane;(3Z,5Z,8E)-8-ethyl-4-methylundeca-3,5,8-trien-1-yne

C18H32 — CID 143337118

IUPACethane;(3Z,5Z,8E)-8-ethyl-4-methylundeca-3,5,8-trien-1-yne
SMILESC#C/C=C(C)\C=C/C/C(=C/CC)CC.CC.CC
InChIInChI=1S/C14H20.2C2H6/c1-5-9-13(4)11-8-12-14(7-3)10-6-2;2*1-2/h1,8-11H,6-7,12H2,2-4H3;2*1-2H3/b11-8-,13-9-,14-10+;;
InChIKeyBJZBMUYCNMXYSU-BYRDDZKRSA-N
MW248.45 g/mol
LogP6.31
Rot. Bonds5

About ethane;(3Z,5Z,8E)-8-ethyl-4-methylundeca-3,5,8-trien-1-yne

ethane;(3Z,5Z,8E)-8-ethyl-4-methylundeca-3,5,8-trien-1-yne (PubChem CID 143337118) has the molecular formula C18H32 and a molecular weight of 248.45 g/mol. Its IUPAC name is ethane;(3Z,5Z,8E)-8-ethyl-4-methylundeca-3,5,8-trien-1-yne.

Molecular Properties

Compound Nameethane;(3Z,5Z,8E)-8-ethyl-4-methylundeca-3,5,8-trien-1-yne
PubChem CID143337118
Molecular FormulaC18H32
Molecular Weight248.45 g/mol
Exact Mass248.25
IUPAC Nameethane;(3Z,5Z,8E)-8-ethyl-4-methylundeca-3,5,8-trien-1-yne
SMILESC#C/C=C(C)\C=C/C/C(=C/CC)CC.CC.CC
InChIInChI=1S/C14H20.2C2H6/c1-5-9-13(4)11-8-12-14(7-3)10-6-2;2*1-2/h1,8-11H,6-7,12H2,2-4H3;2*1-2H3/b11-8-,13-9-,14-10+;;
InChIKeyBJZBMUYCNMXYSU-BYRDDZKRSA-N
XLogP6.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.45
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,5Z,8E)-8-ethyl-4-methylundeca-3,5,8-trien-1-yne?
The IUPAC name of ethane;(3Z,5Z,8E)-8-ethyl-4-methylundeca-3,5,8-trien-1-yne (CID 143337118) is ethane;(3Z,5Z,8E)-8-ethyl-4-methylundeca-3,5,8-trien-1-yne.
What is the SMILES notation for ethane;(3Z,5Z,8E)-8-ethyl-4-methylundeca-3,5,8-trien-1-yne?
The canonical SMILES for ethane;(3Z,5Z,8E)-8-ethyl-4-methylundeca-3,5,8-trien-1-yne is C#C/C=C(C)\C=C/C/C(=C/CC)CC.CC.CC.
What is the InChIKey of ethane;(3Z,5Z,8E)-8-ethyl-4-methylundeca-3,5,8-trien-1-yne?
The InChIKey is BJZBMUYCNMXYSU-BYRDDZKRSA-N. The full InChI is InChI=1S/C14H20.2C2H6/c1-5-9-13(4)11-8-12-14(7-3)10-6-2;2*1-2/h1,8-11H,6-7,12H2,2-4H3;2*1-2H3/b11-8-,13-9-,14-10+;;.
What are the key properties of ethane;(3Z,5Z,8E)-8-ethyl-4-methylundeca-3,5,8-trien-1-yne?
ethane;(3Z,5Z,8E)-8-ethyl-4-methylundeca-3,5,8-trien-1-yne has a molecular weight of 248.45 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5Z,8E)-8-ethyl-4-methylundeca-3,5,8-trien-1-yne is sourced from PubChem (CID 143337118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).