ethane;(E,3Z)-3-ethylidene-4-(methylamino)hex-4-enal

C11H21NO — CID 143963041

IUPACethane;(E,3Z)-3-ethylidene-4-(methylamino)hex-4-enal
SMILESC/C=C(CC=O)\C(=C/C)NC.CC
InChIInChI=1S/C9H15NO.C2H6/c1-4-8(6-7-11)9(5-2)10-3;1-2/h4-5,7,10H,6H2,1-3H3;1-2H3/b8-4-,9-5+;
InChIKeyXPGQZCWQQQPMIG-UZKJHERWSA-N
MW183.29 g/mol
LogP2.67
Rot. Bonds4

About ethane;(E,3Z)-3-ethylidene-4-(methylamino)hex-4-enal

ethane;(E,3Z)-3-ethylidene-4-(methylamino)hex-4-enal (PubChem CID 143963041) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is ethane;(E,3Z)-3-ethylidene-4-(methylamino)hex-4-enal.

Molecular Properties

Compound Nameethane;(E,3Z)-3-ethylidene-4-(methylamino)hex-4-enal
PubChem CID143963041
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Nameethane;(E,3Z)-3-ethylidene-4-(methylamino)hex-4-enal
SMILESC/C=C(CC=O)\C(=C/C)NC.CC
InChIInChI=1S/C9H15NO.C2H6/c1-4-8(6-7-11)9(5-2)10-3;1-2/h4-5,7,10H,6H2,1-3H3;1-2H3/b8-4-,9-5+;
InChIKeyXPGQZCWQQQPMIG-UZKJHERWSA-N
XLogP2.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
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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Related Compounds

(3Z)-3-[(E)-1-(methylamino)but-2-en-2-yl]hexa-3,5-dienal
CID 142384554
ethane;(2E,4Z)-4-ethyl-N-methylhepta-2,4,6-trien-3-amine
CID 156719624
(Z)-N-methyl-2-(methylamino)but-2-enamide
CID 88684309
(Z)-3-(methylamino)-4-sulfanylbut-3-enal
CID 89109424
(2E,4E)-4,6-dibromo-N-methylhexa-2,4-dien-3-amine
CID 142852445
(E)-3-hydroxypent-3-enal
CID 142089411
N-[(2E,4E)-4-(hydroxymethyl)hexa-2,4-dien-3-yl]acetamide
CID 143808617
(3Z)-3-(methylamino)penta-1,3-dien-2-ol
CID 89219015
(2E)-2-(hydroxymethylidene)-4-oxobutanoic acid
CID 102013932
3,4-dioxohexanedial
CID 123634764
(E)-N,5-dimethyl-4-methyliminohex-2-en-3-amine
CID 166983864
acetaldehyde;N-methylacetamide;pentadecane
CID 90894756

Frequently Asked Questions

What is the IUPAC name of ethane;(E,3Z)-3-ethylidene-4-(methylamino)hex-4-enal?
The IUPAC name of ethane;(E,3Z)-3-ethylidene-4-(methylamino)hex-4-enal (CID 143963041) is ethane;(E,3Z)-3-ethylidene-4-(methylamino)hex-4-enal.
What is the SMILES notation for ethane;(E,3Z)-3-ethylidene-4-(methylamino)hex-4-enal?
The canonical SMILES for ethane;(E,3Z)-3-ethylidene-4-(methylamino)hex-4-enal is C/C=C(CC=O)\C(=C/C)NC.CC.
What is the InChIKey of ethane;(E,3Z)-3-ethylidene-4-(methylamino)hex-4-enal?
The InChIKey is XPGQZCWQQQPMIG-UZKJHERWSA-N. The full InChI is InChI=1S/C9H15NO.C2H6/c1-4-8(6-7-11)9(5-2)10-3;1-2/h4-5,7,10H,6H2,1-3H3;1-2H3/b8-4-,9-5+;.
What are the key properties of ethane;(E,3Z)-3-ethylidene-4-(methylamino)hex-4-enal?
ethane;(E,3Z)-3-ethylidene-4-(methylamino)hex-4-enal has a molecular weight of 183.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E,3Z)-3-ethylidene-4-(methylamino)hex-4-enal is sourced from PubChem (CID 143963041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).