(E)-7-(aminomethylideneamino)-6-methylhept-5-enoic acid;ethane

C11H22N2O2 — CID 142831800

IUPAC(E)-7-(aminomethylideneamino)-6-methylhept-5-enoic acid;ethane
SMILESC/C(=C\CCCC(=O)O)C/N=C/N.CC
InChIInChI=1S/C9H16N2O2.C2H6/c1-8(6-11-7-10)4-2-3-5-9(12)13;1-2/h4,7H,2-3,5-6H2,1H3,(H2,10,11)(H,12,13);1-2H3/b8-4+;
InChIKeyOFOPQABGQNXKCI-ZFXMFRGYSA-N
MW214.31 g/mol
LogP2.20
Rot. Bonds6

About (E)-7-(aminomethylideneamino)-6-methylhept-5-enoic acid;ethane

(E)-7-(aminomethylideneamino)-6-methylhept-5-enoic acid;ethane (PubChem CID 142831800) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is (E)-7-(aminomethylideneamino)-6-methylhept-5-enoic acid;ethane.

Molecular Properties

Compound Name(E)-7-(aminomethylideneamino)-6-methylhept-5-enoic acid;ethane
PubChem CID142831800
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name(E)-7-(aminomethylideneamino)-6-methylhept-5-enoic acid;ethane
SMILESC/C(=C\CCCC(=O)O)C/N=C/N.CC
InChIInChI=1S/C9H16N2O2.C2H6/c1-8(6-11-7-10)4-2-3-5-9(12)13;1-2/h4,7H,2-3,5-6H2,1H3,(H2,10,11)(H,12,13);1-2H3/b8-4+;
InChIKeyOFOPQABGQNXKCI-ZFXMFRGYSA-N
XLogP2.20
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.20
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-7-(aminomethylideneamino)-6-fluorohept-5-enoic acid;ethane
CID 142225130
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienoic acid
CID 11076782
5-(aminomethylideneamino)pentanoic acid
CID 142073691
6,7-dimethyloct-5-enoic acid
CID 162716838
4-(3,7,11-trimethyldodeca-2,6,10-trienylideneamino)butanoic acid
CID 91124399
6,6-difluorohex-5-enoic acid
CID 11298056
non-4-ene-1,5,9-tricarboxylic acid
CID 71396049
6,6-difluorohex-5-enoic acid chloride
CID 86749714
(E)-5-methylhept-4-enoic acid
CID 83694352
(E)-2-methylnon-2-enedioic acid
CID 87072449
acetamide;pentanedioic acid
CID 160895913
hexanedioic acid;propan-2-one
CID 158520683

Frequently Asked Questions

What is the IUPAC name of (E)-7-(aminomethylideneamino)-6-methylhept-5-enoic acid;ethane?
The IUPAC name of (E)-7-(aminomethylideneamino)-6-methylhept-5-enoic acid;ethane (CID 142831800) is (E)-7-(aminomethylideneamino)-6-methylhept-5-enoic acid;ethane.
What is the SMILES notation for (E)-7-(aminomethylideneamino)-6-methylhept-5-enoic acid;ethane?
The canonical SMILES for (E)-7-(aminomethylideneamino)-6-methylhept-5-enoic acid;ethane is C/C(=C\CCCC(=O)O)C/N=C/N.CC.
What is the InChIKey of (E)-7-(aminomethylideneamino)-6-methylhept-5-enoic acid;ethane?
The InChIKey is OFOPQABGQNXKCI-ZFXMFRGYSA-N. The full InChI is InChI=1S/C9H16N2O2.C2H6/c1-8(6-11-7-10)4-2-3-5-9(12)13;1-2/h4,7H,2-3,5-6H2,1H3,(H2,10,11)(H,12,13);1-2H3/b8-4+;.
What are the key properties of (E)-7-(aminomethylideneamino)-6-methylhept-5-enoic acid;ethane?
(E)-7-(aminomethylideneamino)-6-methylhept-5-enoic acid;ethane has a molecular weight of 214.31 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(aminomethylideneamino)-6-methylhept-5-enoic acid;ethane is sourced from PubChem (CID 142831800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).