(2R,3E,4Z)-2-(diethylamino)-3-ethylidenehepta-4,6-dienal

C13H21NO — CID 143630261

IUPAC(2R,3E,4Z)-2-(diethylamino)-3-ethylidenehepta-4,6-dienal
SMILESC=C/C=C\C(=C/C)[C@H](C=O)N(CC)CC
InChIInChI=1S/C13H21NO/c1-5-9-10-12(6-2)13(11-15)14(7-3)8-4/h5-6,9-11,13H,1,7-8H2,2-4H3/b10-9-,12-6+/t13-/m0/s1
InChIKeyHUFKYGIIHXCEFZ-LYCXNZJKSA-N
MW207.32 g/mol
LogP2.58
Rot. Bonds7

About (2R,3E,4Z)-2-(diethylamino)-3-ethylidenehepta-4,6-dienal

(2R,3E,4Z)-2-(diethylamino)-3-ethylidenehepta-4,6-dienal (PubChem CID 143630261) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (2R,3E,4Z)-2-(diethylamino)-3-ethylidenehepta-4,6-dienal.

Molecular Properties

Compound Name(2R,3E,4Z)-2-(diethylamino)-3-ethylidenehepta-4,6-dienal
PubChem CID143630261
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(2R,3E,4Z)-2-(diethylamino)-3-ethylidenehepta-4,6-dienal
SMILESC=C/C=C\C(=C/C)[C@H](C=O)N(CC)CC
InChIInChI=1S/C13H21NO/c1-5-9-10-12(6-2)13(11-15)14(7-3)8-4/h5-6,9-11,13H,1,7-8H2,2-4H3/b10-9-,12-6+/t13-/m0/s1
InChIKeyHUFKYGIIHXCEFZ-LYCXNZJKSA-N
XLogP2.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3E,4Z)-2-(diethylamino)-3-ethylidenehepta-4,6-dienal?
The IUPAC name of (2R,3E,4Z)-2-(diethylamino)-3-ethylidenehepta-4,6-dienal (CID 143630261) is (2R,3E,4Z)-2-(diethylamino)-3-ethylidenehepta-4,6-dienal.
What is the SMILES notation for (2R,3E,4Z)-2-(diethylamino)-3-ethylidenehepta-4,6-dienal?
The canonical SMILES for (2R,3E,4Z)-2-(diethylamino)-3-ethylidenehepta-4,6-dienal is C=C/C=C\C(=C/C)[C@H](C=O)N(CC)CC.
What is the InChIKey of (2R,3E,4Z)-2-(diethylamino)-3-ethylidenehepta-4,6-dienal?
The InChIKey is HUFKYGIIHXCEFZ-LYCXNZJKSA-N. The full InChI is InChI=1S/C13H21NO/c1-5-9-10-12(6-2)13(11-15)14(7-3)8-4/h5-6,9-11,13H,1,7-8H2,2-4H3/b10-9-,12-6+/t13-/m0/s1.
What are the key properties of (2R,3E,4Z)-2-(diethylamino)-3-ethylidenehepta-4,6-dienal?
(2R,3E,4Z)-2-(diethylamino)-3-ethylidenehepta-4,6-dienal has a molecular weight of 207.32 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3E,4Z)-2-(diethylamino)-3-ethylidenehepta-4,6-dienal is sourced from PubChem (CID 143630261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).