butane;(E)-1-cyclopropylidene-2-methanimidoylbut-2-en-1-ol

C12H21NO — CID 167447308

IUPACbutane;(E)-1-cyclopropylidene-2-methanimidoylbut-2-en-1-ol
SMILESCCCC.[H]/N=C/C(=C\C)C(O)=C1CC1
InChIInChI=1S/C8H11NO.C4H10/c1-2-6(5-9)8(10)7-3-4-7;1-3-4-2/h2,5,9-10H,3-4H2,1H3;3-4H2,1-2H3/b6-2+,9-5+;
InChIKeyDPOTXURISYSSEO-VKZYDJRRSA-N
MW195.31 g/mol
LogP3.99
Rot. Bonds3

About butane;(E)-1-cyclopropylidene-2-methanimidoylbut-2-en-1-ol

butane;(E)-1-cyclopropylidene-2-methanimidoylbut-2-en-1-ol (PubChem CID 167447308) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is butane;(E)-1-cyclopropylidene-2-methanimidoylbut-2-en-1-ol.

Molecular Properties

Compound Namebutane;(E)-1-cyclopropylidene-2-methanimidoylbut-2-en-1-ol
PubChem CID167447308
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Namebutane;(E)-1-cyclopropylidene-2-methanimidoylbut-2-en-1-ol
SMILESCCCC.[H]/N=C/C(=C\C)C(O)=C1CC1
InChIInChI=1S/C8H11NO.C4H10/c1-2-6(5-9)8(10)7-3-4-7;1-3-4-2/h2,5,9-10H,3-4H2,1H3;3-4H2,1-2H3/b6-2+,9-5+;
InChIKeyDPOTXURISYSSEO-VKZYDJRRSA-N
XLogP3.99
TPSA44.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.99
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'}

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Related Compounds

(4Z)-4-[[(1E,3Z)-2-hydroxy-3-methanimidoylpenta-1,3-dienyl]iminomethyl]-2-methylhexa-2,4-dien-3-ol
CID 88915912
(2E,4Z)-4-methanimidoylhepta-2,4,6-trien-3-ol
CID 126695369
(3E,5Z)-2-methanimidoylhepta-1,3,5-trien-3-ol
CID 138508447
(3Z)-3-methanimidoyl-5-methylidenehepta-1,3-dien-2-ol
CID 142016028
(2E,4E,7E,9Z)-7-ethyl-1-imino-2-methyl-6-propan-2-ylidenedodeca-2,4,7,9,11-pentaen-4-ol
CID 142350881
ethane;(3Z,5E)-5-methanimidoylhepta-1,3,5-trien-2-ol
CID 143193809
(2E,4Z)-4-methanimidoyl-6-methylhepta-2,4,6-trien-3-ol
CID 143341071
7-Methanimidoyl-3-methylcyclohepta-1,4,6-trien-1-ol
CID 144151344
7-Methanimidoylcyclohepta-1,4,6-trien-1-ol
CID 144213310
ethane;(2E,4Z,6Z)-5-ethenyl-4-methanimidoylocta-2,4,6-trien-2-ol
CID 144863616
methanethiol;(2E,4Z)-4-methanimidoylhepta-2,4,6-trien-3-ol
CID 145559193
ethane;(2E,4Z)-4-methanimidoylhepta-2,4,6-trien-3-ol
CID 145559198

Frequently Asked Questions

What is the IUPAC name of butane;(E)-1-cyclopropylidene-2-methanimidoylbut-2-en-1-ol?
The IUPAC name of butane;(E)-1-cyclopropylidene-2-methanimidoylbut-2-en-1-ol (CID 167447308) is butane;(E)-1-cyclopropylidene-2-methanimidoylbut-2-en-1-ol.
What is the SMILES notation for butane;(E)-1-cyclopropylidene-2-methanimidoylbut-2-en-1-ol?
The canonical SMILES for butane;(E)-1-cyclopropylidene-2-methanimidoylbut-2-en-1-ol is CCCC.[H]/N=C/C(=C\C)C(O)=C1CC1.
What is the InChIKey of butane;(E)-1-cyclopropylidene-2-methanimidoylbut-2-en-1-ol?
The InChIKey is DPOTXURISYSSEO-VKZYDJRRSA-N. The full InChI is InChI=1S/C8H11NO.C4H10/c1-2-6(5-9)8(10)7-3-4-7;1-3-4-2/h2,5,9-10H,3-4H2,1H3;3-4H2,1-2H3/b6-2+,9-5+;.
What are the key properties of butane;(E)-1-cyclopropylidene-2-methanimidoylbut-2-en-1-ol?
butane;(E)-1-cyclopropylidene-2-methanimidoylbut-2-en-1-ol has a molecular weight of 195.31 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(E)-1-cyclopropylidene-2-methanimidoylbut-2-en-1-ol is sourced from PubChem (CID 167447308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).