(2E)-2-[(E)-1-(cyclohexa-1,5-dien-1-ylamino)prop-1-enyl]penta-2,4-dienoic acid

C14H17NO2 — CID 143448252

IUPAC(2E)-2-[(E)-1-(cyclohexa-1,5-dien-1-ylamino)prop-1-enyl]penta-2,4-dienoic acid
SMILESC=C/C=C(C(=O)O)\C(=C/C)NC1=CCCC=C1
InChIInChI=1S/C14H17NO2/c1-3-8-12(14(16)17)13(4-2)15-11-9-6-5-7-10-11/h3-4,6,8-10,15H,1,5,7H2,2H3,(H,16,17)/b12-8+,13-4+
InChIKeyHKIKSMPXIUWTBC-YABCNYQHSA-N
MW231.29 g/mol
LogP2.91
Rot. Bonds5

About (2E)-2-[(E)-1-(cyclohexa-1,5-dien-1-ylamino)prop-1-enyl]penta-2,4-dienoic acid

(2E)-2-[(E)-1-(cyclohexa-1,5-dien-1-ylamino)prop-1-enyl]penta-2,4-dienoic acid (PubChem CID 143448252) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is (2E)-2-[(E)-1-(cyclohexa-1,5-dien-1-ylamino)prop-1-enyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E)-2-[(E)-1-(cyclohexa-1,5-dien-1-ylamino)prop-1-enyl]penta-2,4-dienoic acid
PubChem CID143448252
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name(2E)-2-[(E)-1-(cyclohexa-1,5-dien-1-ylamino)prop-1-enyl]penta-2,4-dienoic acid
SMILESC=C/C=C(C(=O)O)\C(=C/C)NC1=CCCC=C1
InChIInChI=1S/C14H17NO2/c1-3-8-12(14(16)17)13(4-2)15-11-9-6-5-7-10-11/h3-4,6,8-10,15H,1,5,7H2,2H3,(H,16,17)/b12-8+,13-4+
InChIKeyHKIKSMPXIUWTBC-YABCNYQHSA-N
XLogP2.91
TPSA49.33 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 ≤ 52.91
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)-2-[(E)-1-(cyclohexa-1,5-dien-1-ylamino)prop-1-enyl]penta-2,4-dienoic acid?
The IUPAC name of (2E)-2-[(E)-1-(cyclohexa-1,5-dien-1-ylamino)prop-1-enyl]penta-2,4-dienoic acid (CID 143448252) is (2E)-2-[(E)-1-(cyclohexa-1,5-dien-1-ylamino)prop-1-enyl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E)-2-[(E)-1-(cyclohexa-1,5-dien-1-ylamino)prop-1-enyl]penta-2,4-dienoic acid?
The canonical SMILES for (2E)-2-[(E)-1-(cyclohexa-1,5-dien-1-ylamino)prop-1-enyl]penta-2,4-dienoic acid is C=C/C=C(C(=O)O)\C(=C/C)NC1=CCCC=C1.
What is the InChIKey of (2E)-2-[(E)-1-(cyclohexa-1,5-dien-1-ylamino)prop-1-enyl]penta-2,4-dienoic acid?
The InChIKey is HKIKSMPXIUWTBC-YABCNYQHSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-8-12(14(16)17)13(4-2)15-11-9-6-5-7-10-11/h3-4,6,8-10,15H,1,5,7H2,2H3,(H,16,17)/b12-8+,13-4+.
What are the key properties of (2E)-2-[(E)-1-(cyclohexa-1,5-dien-1-ylamino)prop-1-enyl]penta-2,4-dienoic acid?
(2E)-2-[(E)-1-(cyclohexa-1,5-dien-1-ylamino)prop-1-enyl]penta-2,4-dienoic acid has a molecular weight of 231.29 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-1-(cyclohexa-1,5-dien-1-ylamino)prop-1-enyl]penta-2,4-dienoic acid is sourced from PubChem (CID 143448252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).