ethane;3-[[(3E)-5-methylhexa-3,5-dien-3-yl]amino]buta-1,3-dien-2-ol

C13H23NO — CID 156715584

IUPACethane;3-[[(3E)-5-methylhexa-3,5-dien-3-yl]amino]buta-1,3-dien-2-ol
SMILESC=C(C)/C=C(\CC)NC(=C)C(=C)O.CC
InChIInChI=1S/C11H17NO.C2H6/c1-6-11(7-8(2)3)12-9(4)10(5)13;1-2/h7,12-13H,2,4-6H2,1,3H3;1-2H3/b11-7+;
InChIKeyYDGZSTVKEDSPLW-RVDQCCQOSA-N
MW209.33 g/mol
LogP4.06
Rot. Bonds5

About ethane;3-[[(3E)-5-methylhexa-3,5-dien-3-yl]amino]buta-1,3-dien-2-ol

ethane;3-[[(3E)-5-methylhexa-3,5-dien-3-yl]amino]buta-1,3-dien-2-ol (PubChem CID 156715584) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is ethane;3-[[(3E)-5-methylhexa-3,5-dien-3-yl]amino]buta-1,3-dien-2-ol.

Molecular Properties

Compound Nameethane;3-[[(3E)-5-methylhexa-3,5-dien-3-yl]amino]buta-1,3-dien-2-ol
PubChem CID156715584
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Nameethane;3-[[(3E)-5-methylhexa-3,5-dien-3-yl]amino]buta-1,3-dien-2-ol
SMILESC=C(C)/C=C(\CC)NC(=C)C(=C)O.CC
InChIInChI=1S/C11H17NO.C2H6/c1-6-11(7-8(2)3)12-9(4)10(5)13;1-2/h7,12-13H,2,4-6H2,1,3H3;1-2H3/b11-7+;
InChIKeyYDGZSTVKEDSPLW-RVDQCCQOSA-N
XLogP4.06
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[[(3E)-5-methylhexa-3,5-dien-3-yl]amino]buta-1,3-dien-2-ol?
The IUPAC name of ethane;3-[[(3E)-5-methylhexa-3,5-dien-3-yl]amino]buta-1,3-dien-2-ol (CID 156715584) is ethane;3-[[(3E)-5-methylhexa-3,5-dien-3-yl]amino]buta-1,3-dien-2-ol.
What is the SMILES notation for ethane;3-[[(3E)-5-methylhexa-3,5-dien-3-yl]amino]buta-1,3-dien-2-ol?
The canonical SMILES for ethane;3-[[(3E)-5-methylhexa-3,5-dien-3-yl]amino]buta-1,3-dien-2-ol is C=C(C)/C=C(\CC)NC(=C)C(=C)O.CC.
What is the InChIKey of ethane;3-[[(3E)-5-methylhexa-3,5-dien-3-yl]amino]buta-1,3-dien-2-ol?
The InChIKey is YDGZSTVKEDSPLW-RVDQCCQOSA-N. The full InChI is InChI=1S/C11H17NO.C2H6/c1-6-11(7-8(2)3)12-9(4)10(5)13;1-2/h7,12-13H,2,4-6H2,1,3H3;1-2H3/b11-7+;.
What are the key properties of ethane;3-[[(3E)-5-methylhexa-3,5-dien-3-yl]amino]buta-1,3-dien-2-ol?
ethane;3-[[(3E)-5-methylhexa-3,5-dien-3-yl]amino]buta-1,3-dien-2-ol has a molecular weight of 209.33 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[[(3E)-5-methylhexa-3,5-dien-3-yl]amino]buta-1,3-dien-2-ol is sourced from PubChem (CID 156715584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).