(1Z)-3-methanimidoyl-1-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol

C14H19NO — CID 130390598

IUPAC(1Z)-3-methanimidoyl-1-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol
SMILES[H]/N=C/C(=C)/C=C(\O)C1C=CC(C(C)C)=CC1
InChIInChI=1S/C14H19NO/c1-10(2)12-4-6-13(7-5-12)14(16)8-11(3)9-15/h4-6,8-10,13,15-16H,3,7H2,1-2H3/b14-8-,15-9+
InChIKeyLFMBHYJPUUXKEA-DJJIWSAGSA-N
MW217.31 g/mol
LogP3.79
Rot. Bonds4

About (1Z)-3-methanimidoyl-1-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol

(1Z)-3-methanimidoyl-1-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol (PubChem CID 130390598) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (1Z)-3-methanimidoyl-1-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol.

Molecular Properties

Compound Name(1Z)-3-methanimidoyl-1-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol
PubChem CID130390598
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(1Z)-3-methanimidoyl-1-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol
SMILES[H]/N=C/C(=C)/C=C(\O)C1C=CC(C(C)C)=CC1
InChIInChI=1S/C14H19NO/c1-10(2)12-4-6-13(7-5-12)14(16)8-11(3)9-15/h4-6,8-10,13,15-16H,3,7H2,1-2H3/b14-8-,15-9+
InChIKeyLFMBHYJPUUXKEA-DJJIWSAGSA-N
XLogP3.79
TPSA44.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1Z)-3-methanimidoyl-1-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1Z)-3-methanimidoyl-1-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol?
The IUPAC name of (1Z)-3-methanimidoyl-1-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol (CID 130390598) is (1Z)-3-methanimidoyl-1-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol.
What is the SMILES notation for (1Z)-3-methanimidoyl-1-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol?
The canonical SMILES for (1Z)-3-methanimidoyl-1-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol is [H]/N=C/C(=C)/C=C(\O)C1C=CC(C(C)C)=CC1.
What is the InChIKey of (1Z)-3-methanimidoyl-1-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol?
The InChIKey is LFMBHYJPUUXKEA-DJJIWSAGSA-N. The full InChI is InChI=1S/C14H19NO/c1-10(2)12-4-6-13(7-5-12)14(16)8-11(3)9-15/h4-6,8-10,13,15-16H,3,7H2,1-2H3/b14-8-,15-9+.
What are the key properties of (1Z)-3-methanimidoyl-1-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol?
(1Z)-3-methanimidoyl-1-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol has a molecular weight of 217.31 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3-methanimidoyl-1-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol is sourced from PubChem (CID 130390598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).