ethane;(3Z,5E)-5-methanimidoylhepta-1,3,5-trien-2-ol

C10H17NO — CID 143193809

IUPACethane;(3Z,5E)-5-methanimidoylhepta-1,3,5-trien-2-ol
SMILESCC.[H]/N=C/C(/C=C\C(=C)O)=C/C
InChIInChI=1S/C8H11NO.C2H6/c1-3-8(6-9)5-4-7(2)10;1-2/h3-6,9-10H,2H2,1H3;1-2H3/b5-4-,8-3+,9-6+;
InChIKeyJFOQYGGOYUEEPM-ITNGFIIJSA-N
MW167.25 g/mol
LogP3.24
Rot. Bonds3

About ethane;(3Z,5E)-5-methanimidoylhepta-1,3,5-trien-2-ol

ethane;(3Z,5E)-5-methanimidoylhepta-1,3,5-trien-2-ol (PubChem CID 143193809) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is ethane;(3Z,5E)-5-methanimidoylhepta-1,3,5-trien-2-ol.

Molecular Properties

Compound Nameethane;(3Z,5E)-5-methanimidoylhepta-1,3,5-trien-2-ol
PubChem CID143193809
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Nameethane;(3Z,5E)-5-methanimidoylhepta-1,3,5-trien-2-ol
SMILESCC.[H]/N=C/C(/C=C\C(=C)O)=C/C
InChIInChI=1S/C8H11NO.C2H6/c1-3-8(6-9)5-4-7(2)10;1-2/h3-6,9-10H,2H2,1H3;1-2H3/b5-4-,8-3+,9-6+;
InChIKeyJFOQYGGOYUEEPM-ITNGFIIJSA-N
XLogP3.24
TPSA44.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4E,6Z)-4-methanimidoylocta-4,6-dien-3-ol
CID 89771739
(4E)-4-methanimidoyl-7-methylocta-4,6-dien-3-ol
CID 89771742
(2E,4Z)-4-methanimidoylhepta-2,4,6-trien-3-ol
CID 126695369
(2Z,4E)-4-methanimidoylhexa-2,4-dien-1-ol
CID 131998269
(4Z,5Z)-4-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-2,6-diene-1,2-diol
CID 136594381
(3E,5Z)-2-methanimidoylhepta-1,3,5-trien-3-ol
CID 138508447
(3Z)-3-methanimidoyl-5-methylidenehepta-1,3-dien-2-ol
CID 142016028
(3Z,5Z)-7-imino-5,6-dimethylhepta-3,5-dien-2-ol
CID 142150429
(2E,4E,7E,9Z)-7-ethyl-1-imino-2-methyl-6-propan-2-ylidenedodeca-2,4,7,9,11-pentaen-4-ol
CID 142350881
6-Methanimidoyl-2-prop-2-enylcyclohexa-1,5-dien-1-ol
CID 142596756
Ethane;4-methanimidoylcyclohexa-2,4-dien-1-ol;prop-1-ene
CID 143193804
(2E,4Z)-4-methanimidoyl-6-methylhepta-2,4,6-trien-3-ol
CID 143341071

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,5E)-5-methanimidoylhepta-1,3,5-trien-2-ol?
The IUPAC name of ethane;(3Z,5E)-5-methanimidoylhepta-1,3,5-trien-2-ol (CID 143193809) is ethane;(3Z,5E)-5-methanimidoylhepta-1,3,5-trien-2-ol.
What is the SMILES notation for ethane;(3Z,5E)-5-methanimidoylhepta-1,3,5-trien-2-ol?
The canonical SMILES for ethane;(3Z,5E)-5-methanimidoylhepta-1,3,5-trien-2-ol is CC.[H]/N=C/C(/C=C\C(=C)O)=C/C.
What is the InChIKey of ethane;(3Z,5E)-5-methanimidoylhepta-1,3,5-trien-2-ol?
The InChIKey is JFOQYGGOYUEEPM-ITNGFIIJSA-N. The full InChI is InChI=1S/C8H11NO.C2H6/c1-3-8(6-9)5-4-7(2)10;1-2/h3-6,9-10H,2H2,1H3;1-2H3/b5-4-,8-3+,9-6+;.
What are the key properties of ethane;(3Z,5E)-5-methanimidoylhepta-1,3,5-trien-2-ol?
ethane;(3Z,5E)-5-methanimidoylhepta-1,3,5-trien-2-ol has a molecular weight of 167.25 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5E)-5-methanimidoylhepta-1,3,5-trien-2-ol is sourced from PubChem (CID 143193809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).