ethane;heptan-2-yl N-[(E)-prop-1-enyl]ethanimidate

C14H29NO — CID 178057660

IUPACethane;heptan-2-yl N-[(E)-prop-1-enyl]ethanimidate
SMILESC/C=C/N=C(\C)OC(C)CCCCC.CC
InChIInChI=1S/C12H23NO.C2H6/c1-5-7-8-9-11(3)14-12(4)13-10-6-2;1-2/h6,10-11H,5,7-9H2,1-4H3;1-2H3/b10-6+,13-12+;
InChIKeyINWLDSWZCLDEOL-NYSSYODMSA-N
MW227.39 g/mol
LogP4.95
Rot. Bonds6

About ethane;heptan-2-yl N-[(E)-prop-1-enyl]ethanimidate

ethane;heptan-2-yl N-[(E)-prop-1-enyl]ethanimidate (PubChem CID 178057660) has the molecular formula C14H29NO and a molecular weight of 227.39 g/mol. Its IUPAC name is ethane;heptan-2-yl N-[(E)-prop-1-enyl]ethanimidate.

Molecular Properties

Compound Nameethane;heptan-2-yl N-[(E)-prop-1-enyl]ethanimidate
PubChem CID178057660
Molecular FormulaC14H29NO
Molecular Weight227.39 g/mol
Exact Mass227.22
IUPAC Nameethane;heptan-2-yl N-[(E)-prop-1-enyl]ethanimidate
SMILESC/C=C/N=C(\C)OC(C)CCCCC.CC
InChIInChI=1S/C12H23NO.C2H6/c1-5-7-8-9-11(3)14-12(4)13-10-6-2;1-2/h6,10-11H,5,7-9H2,1-4H3;1-2H3/b10-6+,13-12+;
InChIKeyINWLDSWZCLDEOL-NYSSYODMSA-N
XLogP4.95
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.39
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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[(Z,2R)-heptadec-8-en-2-yl] acetate
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pentadecan-2-yl 2-bromoacetate
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sodium;dioctan-2-yl (Z)-but-2-enedioate;hydride
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hexadecan-2-yl propanoate
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dodecan-2-yl carbamate
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[(2R)-octan-2-yl] carbonofluoridate
CID 135080787
[(2S)-dodecan-2-yl] propanoate
CID 162853259
nonan-2-yl carbamate
CID 19093303
tridecan-2-yl 2-formamidoacetate
CID 76594869

Frequently Asked Questions

What is the IUPAC name of ethane;heptan-2-yl N-[(E)-prop-1-enyl]ethanimidate?
The IUPAC name of ethane;heptan-2-yl N-[(E)-prop-1-enyl]ethanimidate (CID 178057660) is ethane;heptan-2-yl N-[(E)-prop-1-enyl]ethanimidate.
What is the SMILES notation for ethane;heptan-2-yl N-[(E)-prop-1-enyl]ethanimidate?
The canonical SMILES for ethane;heptan-2-yl N-[(E)-prop-1-enyl]ethanimidate is C/C=C/N=C(\C)OC(C)CCCCC.CC.
What is the InChIKey of ethane;heptan-2-yl N-[(E)-prop-1-enyl]ethanimidate?
The InChIKey is INWLDSWZCLDEOL-NYSSYODMSA-N. The full InChI is InChI=1S/C12H23NO.C2H6/c1-5-7-8-9-11(3)14-12(4)13-10-6-2;1-2/h6,10-11H,5,7-9H2,1-4H3;1-2H3/b10-6+,13-12+;.
What are the key properties of ethane;heptan-2-yl N-[(E)-prop-1-enyl]ethanimidate?
ethane;heptan-2-yl N-[(E)-prop-1-enyl]ethanimidate has a molecular weight of 227.39 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;heptan-2-yl N-[(E)-prop-1-enyl]ethanimidate is sourced from PubChem (CID 178057660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).