2-[(E)-3-ethylhept-4-en-3-yl]thiophene

C13H20S — CID 71272947

IUPAC2-[(E)-3-ethylhept-4-en-3-yl]thiophene
SMILESCC/C=C/C(CC)(CC)c1cccs1
InChIInChI=1S/C13H20S/c1-4-7-10-13(5-2,6-3)12-9-8-11-14-12/h7-11H,4-6H2,1-3H3/b10-7+
InChIKeyAYHMNQBWAQPRTI-JXMROGBWSA-N
MW208.37 g/mol
LogP4.77
Rot. Bonds5

About 2-[(E)-3-ethylhept-4-en-3-yl]thiophene

2-[(E)-3-ethylhept-4-en-3-yl]thiophene (PubChem CID 71272947) has the molecular formula C13H20S and a molecular weight of 208.37 g/mol. Its IUPAC name is 2-[(E)-3-ethylhept-4-en-3-yl]thiophene.

Molecular Properties

Compound Name2-[(E)-3-ethylhept-4-en-3-yl]thiophene
PubChem CID71272947
Molecular FormulaC13H20S
Molecular Weight208.37 g/mol
Exact Mass208.13
IUPAC Name2-[(E)-3-ethylhept-4-en-3-yl]thiophene
SMILESCC/C=C/C(CC)(CC)c1cccs1
InChIInChI=1S/C13H20S/c1-4-7-10-13(5-2,6-3)12-9-8-11-14-12/h7-11H,4-6H2,1-3H3/b10-7+
InChIKeyAYHMNQBWAQPRTI-JXMROGBWSA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.37
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-ethylhept-4-en-3-yl]thiophene?
The IUPAC name of 2-[(E)-3-ethylhept-4-en-3-yl]thiophene (CID 71272947) is 2-[(E)-3-ethylhept-4-en-3-yl]thiophene.
What is the SMILES notation for 2-[(E)-3-ethylhept-4-en-3-yl]thiophene?
The canonical SMILES for 2-[(E)-3-ethylhept-4-en-3-yl]thiophene is CC/C=C/C(CC)(CC)c1cccs1.
What is the InChIKey of 2-[(E)-3-ethylhept-4-en-3-yl]thiophene?
The InChIKey is AYHMNQBWAQPRTI-JXMROGBWSA-N. The full InChI is InChI=1S/C13H20S/c1-4-7-10-13(5-2,6-3)12-9-8-11-14-12/h7-11H,4-6H2,1-3H3/b10-7+.
What are the key properties of 2-[(E)-3-ethylhept-4-en-3-yl]thiophene?
2-[(E)-3-ethylhept-4-en-3-yl]thiophene has a molecular weight of 208.37 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-ethylhept-4-en-3-yl]thiophene is sourced from PubChem (CID 71272947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).