(2Z,4Z,6E)-3-[(cyclohexylamino)methyl]undeca-2,4,6-trien-2-ol

C18H31NO — CID 142528972

IUPAC(2Z,4Z,6E)-3-[(cyclohexylamino)methyl]undeca-2,4,6-trien-2-ol
SMILESCCCC/C=C/C=C\C(CNC1CCCCC1)=C(/C)O
InChIInChI=1S/C18H31NO/c1-3-4-5-6-7-9-12-17(16(2)20)15-19-18-13-10-8-11-14-18/h6-7,9,12,18-20H,3-5,8,10-11,13-15H2,1-2H3/b7-6+,12-9-,17-16-
InChIKeyFZABMVWDTBOPKD-MQUKZLAFSA-N
MW277.45 g/mol
LogP5.04
Rot. Bonds8

About (2Z,4Z,6E)-3-[(cyclohexylamino)methyl]undeca-2,4,6-trien-2-ol

(2Z,4Z,6E)-3-[(cyclohexylamino)methyl]undeca-2,4,6-trien-2-ol (PubChem CID 142528972) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is (2Z,4Z,6E)-3-[(cyclohexylamino)methyl]undeca-2,4,6-trien-2-ol.

Molecular Properties

Compound Name(2Z,4Z,6E)-3-[(cyclohexylamino)methyl]undeca-2,4,6-trien-2-ol
PubChem CID142528972
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name(2Z,4Z,6E)-3-[(cyclohexylamino)methyl]undeca-2,4,6-trien-2-ol
SMILESCCCC/C=C/C=C\C(CNC1CCCCC1)=C(/C)O
InChIInChI=1S/C18H31NO/c1-3-4-5-6-7-9-12-17(16(2)20)15-19-18-13-10-8-11-14-18/h6-7,9,12,18-20H,3-5,8,10-11,13-15H2,1-2H3/b7-6+,12-9-,17-16-
InChIKeyFZABMVWDTBOPKD-MQUKZLAFSA-N
XLogP5.04
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.45
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1E,2E)-1-[3-[[(E)-but-2-enyl]-propylamino]cyclohexylidene]penta-2,4-dien-2-ol
CID 89877085
N-[(6-methyl-2-propylcyclohepta-1,3,6-trien-1-yl)methyl]cyclohexanamine
CID 90826573
3-[[(1R)-1-(2,5-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-enyl]amino]prop-1-en-2-ol
CID 126597441
(3E,5E)-6-(6-methyl-1,2-dihydropyridin-3-yl)octa-3,5-dien-3-ol
CID 134405966
(2Z,4Z,6E)-3-[[[(2S)-2-(methylamino)cyclohexyl]amino]methyl]undeca-2,4,6-trien-2-ol
CID 137511157
(1Z)-1-[2-(cyclohexylamino)cyclohexylidene]ethanol
CID 141282384
(1Z)-1-[3,4-dimethyl-6-(methylamino)cyclohexa-2,4-dien-1-ylidene]ethanol
CID 141785750
5-[(E)-but-2-enyl]-N-cyclohexyl-4-[(2E)-penta-2,4-dien-2-yl]cyclohexa-2,4-dien-1-amine
CID 142075819
(3E,5Z)-4-methyl-5-(2-methylpiperidin-4-ylidene)penta-1,3-dien-3-ol
CID 142933374
(3E)-3-[(E)-3-methoxybut-2-enylidene]-N-methylcyclohexan-1-amine
CID 142933385
(3Z)-3-[(Z)-but-2-enylidene]-N-pentylcyclohexan-1-amine;ethane;ethene;hydrate
CID 142978541
N-[(2E)-2-ethenylpenta-2,4-dienyl]cyclohexanamine;methanol
CID 143560853

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z,6E)-3-[(cyclohexylamino)methyl]undeca-2,4,6-trien-2-ol?
The IUPAC name of (2Z,4Z,6E)-3-[(cyclohexylamino)methyl]undeca-2,4,6-trien-2-ol (CID 142528972) is (2Z,4Z,6E)-3-[(cyclohexylamino)methyl]undeca-2,4,6-trien-2-ol.
What is the SMILES notation for (2Z,4Z,6E)-3-[(cyclohexylamino)methyl]undeca-2,4,6-trien-2-ol?
The canonical SMILES for (2Z,4Z,6E)-3-[(cyclohexylamino)methyl]undeca-2,4,6-trien-2-ol is CCCC/C=C/C=C\C(CNC1CCCCC1)=C(/C)O.
What is the InChIKey of (2Z,4Z,6E)-3-[(cyclohexylamino)methyl]undeca-2,4,6-trien-2-ol?
The InChIKey is FZABMVWDTBOPKD-MQUKZLAFSA-N. The full InChI is InChI=1S/C18H31NO/c1-3-4-5-6-7-9-12-17(16(2)20)15-19-18-13-10-8-11-14-18/h6-7,9,12,18-20H,3-5,8,10-11,13-15H2,1-2H3/b7-6+,12-9-,17-16-.
What are the key properties of (2Z,4Z,6E)-3-[(cyclohexylamino)methyl]undeca-2,4,6-trien-2-ol?
(2Z,4Z,6E)-3-[(cyclohexylamino)methyl]undeca-2,4,6-trien-2-ol has a molecular weight of 277.45 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z,6E)-3-[(cyclohexylamino)methyl]undeca-2,4,6-trien-2-ol is sourced from PubChem (CID 142528972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).