4-(butan-2-ylideneamino)-3-[(Z)-cyclohexa-2,4-dien-1-ylidenemethyl]-5-methoxyhex-5-en-1-ol

C18H27NO2 — CID 166849868

IUPAC4-(butan-2-ylideneamino)-3-[(Z)-cyclohexa-2,4-dien-1-ylidenemethyl]-5-methoxyhex-5-en-1-ol
SMILESC=C(OC)C(/N=C(\C)CC)C(/C=C1\C=CC=CC1)CCO
InChIInChI=1S/C18H27NO2/c1-5-14(2)19-18(15(3)21-4)17(11-12-20)13-16-9-7-6-8-10-16/h6-9,13,17-18,20H,3,5,10-12H2,1-2,4H3/b16-13+,19-14+
InChIKeyHSMQCNVAJWFTIK-PQOPAYJDSA-N
MW289.42 g/mol
LogP3.83
Rot. Bonds8

About 4-(butan-2-ylideneamino)-3-[(Z)-cyclohexa-2,4-dien-1-ylidenemethyl]-5-methoxyhex-5-en-1-ol

4-(butan-2-ylideneamino)-3-[(Z)-cyclohexa-2,4-dien-1-ylidenemethyl]-5-methoxyhex-5-en-1-ol (PubChem CID 166849868) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-(butan-2-ylideneamino)-3-[(Z)-cyclohexa-2,4-dien-1-ylidenemethyl]-5-methoxyhex-5-en-1-ol.

Molecular Properties

Compound Name4-(butan-2-ylideneamino)-3-[(Z)-cyclohexa-2,4-dien-1-ylidenemethyl]-5-methoxyhex-5-en-1-ol
PubChem CID166849868
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name4-(butan-2-ylideneamino)-3-[(Z)-cyclohexa-2,4-dien-1-ylidenemethyl]-5-methoxyhex-5-en-1-ol
SMILESC=C(OC)C(/N=C(\C)CC)C(/C=C1\C=CC=CC1)CCO
InChIInChI=1S/C18H27NO2/c1-5-14(2)19-18(15(3)21-4)17(11-12-20)13-16-9-7-6-8-10-16/h6-9,13,17-18,20H,3,5,10-12H2,1-2,4H3/b16-13+,19-14+
InChIKeyHSMQCNVAJWFTIK-PQOPAYJDSA-N
XLogP3.83
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(butan-2-ylideneamino)-3-[(Z)-cyclohexa-2,4-dien-1-ylidenemethyl]-5-methoxyhex-5-en-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 4-(butan-2-ylideneamino)-3-[(Z)-cyclohexa-2,4-dien-1-ylidenemethyl]-5-methoxyhex-5-en-1-ol?
The IUPAC name of 4-(butan-2-ylideneamino)-3-[(Z)-cyclohexa-2,4-dien-1-ylidenemethyl]-5-methoxyhex-5-en-1-ol (CID 166849868) is 4-(butan-2-ylideneamino)-3-[(Z)-cyclohexa-2,4-dien-1-ylidenemethyl]-5-methoxyhex-5-en-1-ol.
What is the SMILES notation for 4-(butan-2-ylideneamino)-3-[(Z)-cyclohexa-2,4-dien-1-ylidenemethyl]-5-methoxyhex-5-en-1-ol?
The canonical SMILES for 4-(butan-2-ylideneamino)-3-[(Z)-cyclohexa-2,4-dien-1-ylidenemethyl]-5-methoxyhex-5-en-1-ol is C=C(OC)C(/N=C(\C)CC)C(/C=C1\C=CC=CC1)CCO.
What is the InChIKey of 4-(butan-2-ylideneamino)-3-[(Z)-cyclohexa-2,4-dien-1-ylidenemethyl]-5-methoxyhex-5-en-1-ol?
The InChIKey is HSMQCNVAJWFTIK-PQOPAYJDSA-N. The full InChI is InChI=1S/C18H27NO2/c1-5-14(2)19-18(15(3)21-4)17(11-12-20)13-16-9-7-6-8-10-16/h6-9,13,17-18,20H,3,5,10-12H2,1-2,4H3/b16-13+,19-14+.
What are the key properties of 4-(butan-2-ylideneamino)-3-[(Z)-cyclohexa-2,4-dien-1-ylidenemethyl]-5-methoxyhex-5-en-1-ol?
4-(butan-2-ylideneamino)-3-[(Z)-cyclohexa-2,4-dien-1-ylidenemethyl]-5-methoxyhex-5-en-1-ol has a molecular weight of 289.42 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butan-2-ylideneamino)-3-[(Z)-cyclohexa-2,4-dien-1-ylidenemethyl]-5-methoxyhex-5-en-1-ol is sourced from PubChem (CID 166849868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).