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

C18H29NO2 — CID 143448251

IUPAC(2E)-2-[(E)-1-(cyclohexa-1,5-dien-1-ylamino)prop-1-enyl]penta-2,4-dienoic acid;ethane
SMILESC=C/C=C(C(=O)O)\C(=C/C)NC1=CCCC=C1.CC.CC
InChIInChI=1S/C14H17NO2.2C2H6/c1-3-8-12(14(16)17)13(4-2)15-11-9-6-5-7-10-11;2*1-2/h3-4,6,8-10,15H,1,5,7H2,2H3,(H,16,17);2*1-2H3/b12-8+,13-4+;;
InChIKeyVFVYRFHFBZLPDY-SFPBJZHDSA-N
MW291.44 g/mol
LogP4.96
Rot. Bonds5

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

(2E)-2-[(E)-1-(cyclohexa-1,5-dien-1-ylamino)prop-1-enyl]penta-2,4-dienoic acid;ethane (PubChem CID 143448251) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is (2E)-2-[(E)-1-(cyclohexa-1,5-dien-1-ylamino)prop-1-enyl]penta-2,4-dienoic acid;ethane.

Molecular Properties

Compound Name(2E)-2-[(E)-1-(cyclohexa-1,5-dien-1-ylamino)prop-1-enyl]penta-2,4-dienoic acid;ethane
PubChem CID143448251
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name(2E)-2-[(E)-1-(cyclohexa-1,5-dien-1-ylamino)prop-1-enyl]penta-2,4-dienoic acid;ethane
SMILESC=C/C=C(C(=O)O)\C(=C/C)NC1=CCCC=C1.CC.CC
InChIInChI=1S/C14H17NO2.2C2H6/c1-3-8-12(14(16)17)13(4-2)15-11-9-6-5-7-10-11;2*1-2/h3-4,6,8-10,15H,1,5,7H2,2H3,(H,16,17);2*1-2H3/b12-8+,13-4+;;
InChIKeyVFVYRFHFBZLPDY-SFPBJZHDSA-N
XLogP4.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.96
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;ethane?
The IUPAC name of (2E)-2-[(E)-1-(cyclohexa-1,5-dien-1-ylamino)prop-1-enyl]penta-2,4-dienoic acid;ethane (CID 143448251) is (2E)-2-[(E)-1-(cyclohexa-1,5-dien-1-ylamino)prop-1-enyl]penta-2,4-dienoic acid;ethane.
What is the SMILES notation for (2E)-2-[(E)-1-(cyclohexa-1,5-dien-1-ylamino)prop-1-enyl]penta-2,4-dienoic acid;ethane?
The canonical SMILES for (2E)-2-[(E)-1-(cyclohexa-1,5-dien-1-ylamino)prop-1-enyl]penta-2,4-dienoic acid;ethane is C=C/C=C(C(=O)O)\C(=C/C)NC1=CCCC=C1.CC.CC.
What is the InChIKey of (2E)-2-[(E)-1-(cyclohexa-1,5-dien-1-ylamino)prop-1-enyl]penta-2,4-dienoic acid;ethane?
The InChIKey is VFVYRFHFBZLPDY-SFPBJZHDSA-N. The full InChI is InChI=1S/C14H17NO2.2C2H6/c1-3-8-12(14(16)17)13(4-2)15-11-9-6-5-7-10-11;2*1-2/h3-4,6,8-10,15H,1,5,7H2,2H3,(H,16,17);2*1-2H3/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;ethane?
(2E)-2-[(E)-1-(cyclohexa-1,5-dien-1-ylamino)prop-1-enyl]penta-2,4-dienoic acid;ethane has a molecular weight of 291.44 g/mol, XLogP of 4.96, 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;ethane is sourced from PubChem (CID 143448251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).