2-amino-4-ethylidenehept-5-enoic acid

C9H15NO2 — CID 123282783

IUPAC2-amino-4-ethylidenehept-5-enoic acid
SMILESCC=CC(=CC)CC(N)C(=O)O
InChIInChI=1S/C9H15NO2/c1-3-5-7(4-2)6-8(10)9(11)12/h3-5,8H,6,10H2,1-2H3,(H,11,12)
InChIKeyAYMALRSAOCQRKT-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.31
Rot. Bonds4

About 2-amino-4-ethylidenehept-5-enoic acid

2-amino-4-ethylidenehept-5-enoic acid (PubChem CID 123282783) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2-amino-4-ethylidenehept-5-enoic acid.

Molecular Properties

Compound Name2-amino-4-ethylidenehept-5-enoic acid
PubChem CID123282783
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2-amino-4-ethylidenehept-5-enoic acid
SMILESCC=CC(=CC)CC(N)C(=O)O
InChIInChI=1S/C9H15NO2/c1-3-5-7(4-2)6-8(10)9(11)12/h3-5,8H,6,10H2,1-2H3,(H,11,12)
InChIKeyAYMALRSAOCQRKT-UHFFFAOYSA-N
XLogP1.31
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.31
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

(2R,4Z,5Z)-2-amino-4-ethylideneocta-5,7-dienoic acid
CID 146649344
(2S)-2-amino-4-methylhex-4-enoic acid
CID 70268414
(4Z)-2-amino-4-ethylidenepentanedioic acid
CID 57449464
2-amino-4-ethylidenepentanedioic acid
CID 73192539
(Z)-2-amino-6-oxo-4-[(Z)-3-oxoprop-1-enyl]hept-4-enoic acid
CID 89241922
2-aminobutanedioic acid;but-2-enedioic acid
CID 173065727
(Z,2S)-2-aminohex-4-enoic acid
CID 91998876
(2S)-2-amino-3-[[(E)-prop-1-enyl]disulfanyl]propanoic acid
CID 15003857
2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate
CID 139031387
(4Z,6E)-2-amino-4-ethenyl-7-hydroxyocta-4,6-dienoic acid;ethane
CID 163388832
2-amino-4-[[(E)-but-2-enoyl]amino]butanoic acid
CID 129218580
acetaldehyde;(2R)-2-amino-4-methylpentanoic acid
CID 155104074

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-ethylidenehept-5-enoic acid?
The IUPAC name of 2-amino-4-ethylidenehept-5-enoic acid (CID 123282783) is 2-amino-4-ethylidenehept-5-enoic acid.
What is the SMILES notation for 2-amino-4-ethylidenehept-5-enoic acid?
The canonical SMILES for 2-amino-4-ethylidenehept-5-enoic acid is CC=CC(=CC)CC(N)C(=O)O.
What is the InChIKey of 2-amino-4-ethylidenehept-5-enoic acid?
The InChIKey is AYMALRSAOCQRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-5-7(4-2)6-8(10)9(11)12/h3-5,8H,6,10H2,1-2H3,(H,11,12).
What are the key properties of 2-amino-4-ethylidenehept-5-enoic acid?
2-amino-4-ethylidenehept-5-enoic acid has a molecular weight of 169.22 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-ethylidenehept-5-enoic acid is sourced from PubChem (CID 123282783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).