(Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal

C12H21NO — CID 171064215

IUPAC(Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal
SMILESC/C=C(\C=C/CC)C[C@@H](C=O)N(C)C
InChIInChI=1S/C12H21NO/c1-5-7-8-11(6-2)9-12(10-14)13(3)4/h6-8,10,12H,5,9H2,1-4H3/b8-7-,11-6+/t12-/m0/s1
InChIKeyUOUCXQZWSRBDEY-LVZDTDPNSA-N
MW195.31 g/mol
LogP2.42
Rot. Bonds6

About (Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal

(Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal (PubChem CID 171064215) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal.

Molecular Properties

Compound Name(Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal
PubChem CID171064215
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal
SMILESC/C=C(\C=C/CC)C[C@@H](C=O)N(C)C
InChIInChI=1S/C12H21NO/c1-5-7-8-11(6-2)9-12(10-14)13(3)4/h6-8,10,12H,5,9H2,1-4H3/b8-7-,11-6+/t12-/m0/s1
InChIKeyUOUCXQZWSRBDEY-LVZDTDPNSA-N
XLogP2.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.42
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 (Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal?
The IUPAC name of (Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal (CID 171064215) is (Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal.
What is the SMILES notation for (Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal?
The canonical SMILES for (Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal is C/C=C(\C=C/CC)C[C@@H](C=O)N(C)C.
What is the InChIKey of (Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal?
The InChIKey is UOUCXQZWSRBDEY-LVZDTDPNSA-N. The full InChI is InChI=1S/C12H21NO/c1-5-7-8-11(6-2)9-12(10-14)13(3)4/h6-8,10,12H,5,9H2,1-4H3/b8-7-,11-6+/t12-/m0/s1.
What are the key properties of (Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal?
(Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal has a molecular weight of 195.31 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal is sourced from PubChem (CID 171064215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).