ethane;(2E)-2-[(propan-2-ylideneamino)methylidene]but-3-en-1-ol

C10H19NO — CID 145381839

IUPACethane;(2E)-2-[(propan-2-ylideneamino)methylidene]but-3-en-1-ol
SMILESC=C/C(=C\N=C(C)C)CO.CC
InChIInChI=1S/C8H13NO.C2H6/c1-4-8(6-10)5-9-7(2)3;1-2/h4-5,10H,1,6H2,2-3H3;1-2H3/b8-5+;
InChIKeyCYAGHHMMYQGVTI-HAAWTFQLSA-N
MW169.27 g/mol
LogP2.56
Rot. Bonds3

About ethane;(2E)-2-[(propan-2-ylideneamino)methylidene]but-3-en-1-ol

ethane;(2E)-2-[(propan-2-ylideneamino)methylidene]but-3-en-1-ol (PubChem CID 145381839) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is ethane;(2E)-2-[(propan-2-ylideneamino)methylidene]but-3-en-1-ol.

Molecular Properties

Compound Nameethane;(2E)-2-[(propan-2-ylideneamino)methylidene]but-3-en-1-ol
PubChem CID145381839
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Nameethane;(2E)-2-[(propan-2-ylideneamino)methylidene]but-3-en-1-ol
SMILESC=C/C(=C\N=C(C)C)CO.CC
InChIInChI=1S/C8H13NO.C2H6/c1-4-8(6-10)5-9-7(2)3;1-2/h4-5,10H,1,6H2,2-3H3;1-2H3/b8-5+;
InChIKeyCYAGHHMMYQGVTI-HAAWTFQLSA-N
XLogP2.56
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(2E)-2-[(propan-2-ylideneamino)methylidene]but-3-en-1-ol?
The IUPAC name of ethane;(2E)-2-[(propan-2-ylideneamino)methylidene]but-3-en-1-ol (CID 145381839) is ethane;(2E)-2-[(propan-2-ylideneamino)methylidene]but-3-en-1-ol.
What is the SMILES notation for ethane;(2E)-2-[(propan-2-ylideneamino)methylidene]but-3-en-1-ol?
The canonical SMILES for ethane;(2E)-2-[(propan-2-ylideneamino)methylidene]but-3-en-1-ol is C=C/C(=C\N=C(C)C)CO.CC.
What is the InChIKey of ethane;(2E)-2-[(propan-2-ylideneamino)methylidene]but-3-en-1-ol?
The InChIKey is CYAGHHMMYQGVTI-HAAWTFQLSA-N. The full InChI is InChI=1S/C8H13NO.C2H6/c1-4-8(6-10)5-9-7(2)3;1-2/h4-5,10H,1,6H2,2-3H3;1-2H3/b8-5+;.
What are the key properties of ethane;(2E)-2-[(propan-2-ylideneamino)methylidene]but-3-en-1-ol?
ethane;(2E)-2-[(propan-2-ylideneamino)methylidene]but-3-en-1-ol has a molecular weight of 169.27 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E)-2-[(propan-2-ylideneamino)methylidene]but-3-en-1-ol is sourced from PubChem (CID 145381839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).