4-(butan-2-ylideneamino)-3-methylcyclohexa-1,5-dien-1-ol

C11H17NO — CID 142020193

IUPAC4-(butan-2-ylideneamino)-3-methylcyclohexa-1,5-dien-1-ol
SMILESCC/C(C)=N/C1C=CC(O)=CC1C
InChIInChI=1S/C11H17NO/c1-4-9(3)12-11-6-5-10(13)7-8(11)2/h5-8,11,13H,4H2,1-3H3/b12-9+
InChIKeyBTPUMNROUAQKRI-FMIVXFBMSA-N
MW179.26 g/mol
LogP2.87
Rot. Bonds2

About 4-(butan-2-ylideneamino)-3-methylcyclohexa-1,5-dien-1-ol

4-(butan-2-ylideneamino)-3-methylcyclohexa-1,5-dien-1-ol (PubChem CID 142020193) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 4-(butan-2-ylideneamino)-3-methylcyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name4-(butan-2-ylideneamino)-3-methylcyclohexa-1,5-dien-1-ol
PubChem CID142020193
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name4-(butan-2-ylideneamino)-3-methylcyclohexa-1,5-dien-1-ol
SMILESCC/C(C)=N/C1C=CC(O)=CC1C
InChIInChI=1S/C11H17NO/c1-4-9(3)12-11-6-5-10(13)7-8(11)2/h5-8,11,13H,4H2,1-3H3/b12-9+
InChIKeyBTPUMNROUAQKRI-FMIVXFBMSA-N
XLogP2.87
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2H-indol-4-ol
CID 135829455
3-Ethenyl-4-(methylideneamino)cyclohexa-1,5-dien-1-ol
CID 144315615

Frequently Asked Questions

What is the IUPAC name of 4-(butan-2-ylideneamino)-3-methylcyclohexa-1,5-dien-1-ol?
The IUPAC name of 4-(butan-2-ylideneamino)-3-methylcyclohexa-1,5-dien-1-ol (CID 142020193) is 4-(butan-2-ylideneamino)-3-methylcyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 4-(butan-2-ylideneamino)-3-methylcyclohexa-1,5-dien-1-ol?
The canonical SMILES for 4-(butan-2-ylideneamino)-3-methylcyclohexa-1,5-dien-1-ol is CC/C(C)=N/C1C=CC(O)=CC1C.
What is the InChIKey of 4-(butan-2-ylideneamino)-3-methylcyclohexa-1,5-dien-1-ol?
The InChIKey is BTPUMNROUAQKRI-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H17NO/c1-4-9(3)12-11-6-5-10(13)7-8(11)2/h5-8,11,13H,4H2,1-3H3/b12-9+.
What are the key properties of 4-(butan-2-ylideneamino)-3-methylcyclohexa-1,5-dien-1-ol?
4-(butan-2-ylideneamino)-3-methylcyclohexa-1,5-dien-1-ol has a molecular weight of 179.26 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butan-2-ylideneamino)-3-methylcyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 142020193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).