(3E,4Z)-2-(aminomethyl)-3-ethylidenehepta-4,6-dienoic acid

C10H15NO2 — CID 143110029

IUPAC(3E,4Z)-2-(aminomethyl)-3-ethylidenehepta-4,6-dienoic acid
SMILESC=C/C=C\C(=C/C)C(CN)C(=O)O
InChIInChI=1S/C10H15NO2/c1-3-5-6-8(4-2)9(7-11)10(12)13/h3-6,9H,1,7,11H2,2H3,(H,12,13)/b6-5-,8-4+
InChIKeyWTMNVIBBDWRQAZ-QNMAEOQASA-N
MW181.23 g/mol
LogP1.33
Rot. Bonds5

About (3E,4Z)-2-(aminomethyl)-3-ethylidenehepta-4,6-dienoic acid

(3E,4Z)-2-(aminomethyl)-3-ethylidenehepta-4,6-dienoic acid (PubChem CID 143110029) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (3E,4Z)-2-(aminomethyl)-3-ethylidenehepta-4,6-dienoic acid.

Molecular Properties

Compound Name(3E,4Z)-2-(aminomethyl)-3-ethylidenehepta-4,6-dienoic acid
PubChem CID143110029
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(3E,4Z)-2-(aminomethyl)-3-ethylidenehepta-4,6-dienoic acid
SMILESC=C/C=C\C(=C/C)C(CN)C(=O)O
InChIInChI=1S/C10H15NO2/c1-3-5-6-8(4-2)9(7-11)10(12)13/h3-6,9H,1,7,11H2,2H3,(H,12,13)/b6-5-,8-4+
InChIKeyWTMNVIBBDWRQAZ-QNMAEOQASA-N
XLogP1.33
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid
CID 142066465
(3E,4Z)-2-(2,2-dimethylpropyl)-3-ethylidenehepta-4,6-dien-1-amine
CID 126671380
ethane;ethyl (3S,4E,5Z)-4-ethylidene-3-hydroxyocta-5,7-dienoate
CID 145420961
(2R,4Z,5Z)-2-amino-4-ethylideneocta-5,7-dienoic acid
CID 146649344
ethane-1,2-diamine;bis(penta-2,4-dienoic acid)
CID 175419626
ethane;methane;(3Z,5Z)-5-propan-2-ylhepta-1,3,5-triene
CID 144723819
3-ethylidenehepta-4,6-dien-2-ylbenzene
CID 123397976
(3Z,5E)-5-[chloro(fluoro)methyl]hepta-1,3,5-triene
CID 145158444
(5E,6Z)-5-ethylidene-4-oxonona-6,8-dienoic acid
CID 142223223
(2S,5Z)-2-amino-4-methylideneocta-5,7-dienoic acid
CID 162530596
(2E,3Z)-2-ethylidene-N,N-dimethylhexa-3,5-dienamide
CID 118361831
2-methyl-3-methylidenehepta-4,6-dienoic acid
CID 123881666

Frequently Asked Questions

What is the IUPAC name of (3E,4Z)-2-(aminomethyl)-3-ethylidenehepta-4,6-dienoic acid?
The IUPAC name of (3E,4Z)-2-(aminomethyl)-3-ethylidenehepta-4,6-dienoic acid (CID 143110029) is (3E,4Z)-2-(aminomethyl)-3-ethylidenehepta-4,6-dienoic acid.
What is the SMILES notation for (3E,4Z)-2-(aminomethyl)-3-ethylidenehepta-4,6-dienoic acid?
The canonical SMILES for (3E,4Z)-2-(aminomethyl)-3-ethylidenehepta-4,6-dienoic acid is C=C/C=C\C(=C/C)C(CN)C(=O)O.
What is the InChIKey of (3E,4Z)-2-(aminomethyl)-3-ethylidenehepta-4,6-dienoic acid?
The InChIKey is WTMNVIBBDWRQAZ-QNMAEOQASA-N. The full InChI is InChI=1S/C10H15NO2/c1-3-5-6-8(4-2)9(7-11)10(12)13/h3-6,9H,1,7,11H2,2H3,(H,12,13)/b6-5-,8-4+.
What are the key properties of (3E,4Z)-2-(aminomethyl)-3-ethylidenehepta-4,6-dienoic acid?
(3E,4Z)-2-(aminomethyl)-3-ethylidenehepta-4,6-dienoic acid has a molecular weight of 181.23 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z)-2-(aminomethyl)-3-ethylidenehepta-4,6-dienoic acid is sourced from PubChem (CID 143110029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).