ethyl (E)-7-aminohept-2-enoate

C9H17NO2 — CID 55267330

IUPACethyl (E)-7-aminohept-2-enoate
SMILESCCOC(=O)/C=C/CCCCN
InChIInChI=1S/C9H17NO2/c1-2-12-9(11)7-5-3-4-6-8-10/h5,7H,2-4,6,8,10H2,1H3/b7-5+
InChIKeyCZEDMAQVVJENJD-FNORWQNLSA-N
MW171.24 g/mol
LogP1.23
Rot. Bonds6

About ethyl (E)-7-aminohept-2-enoate

ethyl (E)-7-aminohept-2-enoate (PubChem CID 55267330) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethyl (E)-7-aminohept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-7-aminohept-2-enoate
PubChem CID55267330
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethyl (E)-7-aminohept-2-enoate
SMILESCCOC(=O)/C=C/CCCCN
InChIInChI=1S/C9H17NO2/c1-2-12-9(11)7-5-3-4-6-8-10/h5,7H,2-4,6,8,10H2,1H3/b7-5+
InChIKeyCZEDMAQVVJENJD-FNORWQNLSA-N
XLogP1.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl 8-bromooct-2-enoate
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ethyl (2E,8E)-undeca-2,8,10-trienoate
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ethyl 13-methyltetradec-2-enoate
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ethyl (16Z)-docosa-2,13,16-trienoate
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ethyl (E)-5-hydroxypent-2-enoate
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ethyl (E)-10-hydroxyundec-2-enoate
CID 11572146
ethyl (E)-10,10,10-trifluorodec-2-enoate
CID 86672773
1-O-ethyl 7-O-methyl (E)-hept-2-enedioate
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-aminohept-2-enoate?
The IUPAC name of ethyl (E)-7-aminohept-2-enoate (CID 55267330) is ethyl (E)-7-aminohept-2-enoate.
What is the SMILES notation for ethyl (E)-7-aminohept-2-enoate?
The canonical SMILES for ethyl (E)-7-aminohept-2-enoate is CCOC(=O)/C=C/CCCCN.
What is the InChIKey of ethyl (E)-7-aminohept-2-enoate?
The InChIKey is CZEDMAQVVJENJD-FNORWQNLSA-N. The full InChI is InChI=1S/C9H17NO2/c1-2-12-9(11)7-5-3-4-6-8-10/h5,7H,2-4,6,8,10H2,1H3/b7-5+.
What are the key properties of ethyl (E)-7-aminohept-2-enoate?
ethyl (E)-7-aminohept-2-enoate has a molecular weight of 171.24 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-aminohept-2-enoate is sourced from PubChem (CID 55267330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).