(2E,5Z)-2-[(E)-1-aminoprop-1-enyl]-4-methylidenedeca-2,5,7,8-tetraenoic acid

C14H17NO2 — CID 176531923

IUPAC(2E,5Z)-2-[(E)-1-aminoprop-1-enyl]-4-methylidenedeca-2,5,7,8-tetraenoic acid
SMILESC=C(/C=C\C=C=CC)/C=C(C(=O)O)\C(N)=C/C
InChIInChI=1S/C14H17NO2/c1-4-6-7-8-9-11(3)10-12(14(16)17)13(15)5-2/h4-5,7-10H,3,15H2,1-2H3,(H,16,17)/b9-8-,12-10+,13-5-
InChIKeyPHCURKJMBIJKQF-MBAWAFCQSA-N
MW231.29 g/mol
LogP2.70
Rot. Bonds5

About (2E,5Z)-2-[(E)-1-aminoprop-1-enyl]-4-methylidenedeca-2,5,7,8-tetraenoic acid

(2E,5Z)-2-[(E)-1-aminoprop-1-enyl]-4-methylidenedeca-2,5,7,8-tetraenoic acid (PubChem CID 176531923) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is (2E,5Z)-2-[(E)-1-aminoprop-1-enyl]-4-methylidenedeca-2,5,7,8-tetraenoic acid.

Molecular Properties

Compound Name(2E,5Z)-2-[(E)-1-aminoprop-1-enyl]-4-methylidenedeca-2,5,7,8-tetraenoic acid
PubChem CID176531923
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name(2E,5Z)-2-[(E)-1-aminoprop-1-enyl]-4-methylidenedeca-2,5,7,8-tetraenoic acid
SMILESC=C(/C=C\C=C=CC)/C=C(C(=O)O)\C(N)=C/C
InChIInChI=1S/C14H17NO2/c1-4-6-7-8-9-11(3)10-12(14(16)17)13(15)5-2/h4-5,7-10H,3,15H2,1-2H3,(H,16,17)/b9-8-,12-10+,13-5-
InChIKeyPHCURKJMBIJKQF-MBAWAFCQSA-N
XLogP2.70
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-2-[(E)-1-aminoprop-1-enyl]-4-methylidenedeca-2,5,7,8-tetraenoic acid?
The IUPAC name of (2E,5Z)-2-[(E)-1-aminoprop-1-enyl]-4-methylidenedeca-2,5,7,8-tetraenoic acid (CID 176531923) is (2E,5Z)-2-[(E)-1-aminoprop-1-enyl]-4-methylidenedeca-2,5,7,8-tetraenoic acid.
What is the SMILES notation for (2E,5Z)-2-[(E)-1-aminoprop-1-enyl]-4-methylidenedeca-2,5,7,8-tetraenoic acid?
The canonical SMILES for (2E,5Z)-2-[(E)-1-aminoprop-1-enyl]-4-methylidenedeca-2,5,7,8-tetraenoic acid is C=C(/C=C\C=C=CC)/C=C(C(=O)O)\C(N)=C/C.
What is the InChIKey of (2E,5Z)-2-[(E)-1-aminoprop-1-enyl]-4-methylidenedeca-2,5,7,8-tetraenoic acid?
The InChIKey is PHCURKJMBIJKQF-MBAWAFCQSA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-6-7-8-9-11(3)10-12(14(16)17)13(15)5-2/h4-5,7-10H,3,15H2,1-2H3,(H,16,17)/b9-8-,12-10+,13-5-.
What are the key properties of (2E,5Z)-2-[(E)-1-aminoprop-1-enyl]-4-methylidenedeca-2,5,7,8-tetraenoic acid?
(2E,5Z)-2-[(E)-1-aminoprop-1-enyl]-4-methylidenedeca-2,5,7,8-tetraenoic acid has a molecular weight of 231.29 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-2-[(E)-1-aminoprop-1-enyl]-4-methylidenedeca-2,5,7,8-tetraenoic acid is sourced from PubChem (CID 176531923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).