2-ethyl-2-prop-2-enylhex-3-enal

C11H18O — CID 3017735

IUPAC2-ethyl-2-prop-2-enylhex-3-enal
SMILESC=CCC(C=O)(C=CCC)CC
InChIInChI=1S/C11H18O/c1-4-7-9-11(6-3,10-12)8-5-2/h5,7,9-10H,2,4,6,8H2,1,3H3
InChIKeyAGRIFDATABVSAA-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.12
Rot. Bonds6

About 2-ethyl-2-prop-2-enylhex-3-enal

2-ethyl-2-prop-2-enylhex-3-enal (PubChem CID 3017735) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 2-ethyl-2-prop-2-enylhex-3-enal.

Molecular Properties

Compound Name2-ethyl-2-prop-2-enylhex-3-enal
PubChem CID3017735
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name2-ethyl-2-prop-2-enylhex-3-enal
SMILESC=CCC(C=O)(C=CCC)CC
InChIInChI=1S/C11H18O/c1-4-7-9-11(6-3,10-12)8-5-2/h5,7,9-10H,2,4,6,8H2,1,3H3
InChIKeyAGRIFDATABVSAA-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-prop-2-enylhex-3-enal?
The IUPAC name of 2-ethyl-2-prop-2-enylhex-3-enal (CID 3017735) is 2-ethyl-2-prop-2-enylhex-3-enal.
What is the SMILES notation for 2-ethyl-2-prop-2-enylhex-3-enal?
The canonical SMILES for 2-ethyl-2-prop-2-enylhex-3-enal is C=CCC(C=O)(C=CCC)CC.
What is the InChIKey of 2-ethyl-2-prop-2-enylhex-3-enal?
The InChIKey is AGRIFDATABVSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-4-7-9-11(6-3,10-12)8-5-2/h5,7,9-10H,2,4,6,8H2,1,3H3.
What are the key properties of 2-ethyl-2-prop-2-enylhex-3-enal?
2-ethyl-2-prop-2-enylhex-3-enal has a molecular weight of 166.26 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-prop-2-enylhex-3-enal is sourced from PubChem (CID 3017735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).