1-[[(1E,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]methylamino]heptan-2-ol

C16H25NO — CID 142552134

IUPAC1-[[(1E,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]methylamino]heptan-2-ol
SMILESCCCCCC(O)CNC/C1=C/C/C=C\C=C=C1
InChIInChI=1S/C16H25NO/c1-2-3-7-12-16(18)14-17-13-15-10-8-5-4-6-9-11-15/h4-6,10-11,16-18H,2-3,7-8,12-14H2,1H3/b5-4-,15-10+
InChIKeyLQUHYLGXTWBUIW-ASYGCKNGSA-N
MW247.38 g/mol
LogP3.11
Rot. Bonds8

About 1-[[(1E,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]methylamino]heptan-2-ol

1-[[(1E,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]methylamino]heptan-2-ol (PubChem CID 142552134) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-[[(1E,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]methylamino]heptan-2-ol.

Molecular Properties

Compound Name1-[[(1E,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]methylamino]heptan-2-ol
PubChem CID142552134
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name1-[[(1E,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]methylamino]heptan-2-ol
SMILESCCCCCC(O)CNC/C1=C/C/C=C\C=C=C1
InChIInChI=1S/C16H25NO/c1-2-3-7-12-16(18)14-17-13-15-10-8-5-4-6-9-11-15/h4-6,10-11,16-18H,2-3,7-8,12-14H2,1H3/b5-4-,15-10+
InChIKeyLQUHYLGXTWBUIW-ASYGCKNGSA-N
XLogP3.11
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[[(1E,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]methylamino]heptan-2-ol with MolForge

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Related Compounds

Pseudodistamine
CID 11075535
(2R)-1-(octa-2,4-dienylamino)heptan-2-ol
CID 163188276
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-[[(3E)-2-methylidenehexa-3,5-dienyl]amino]undecan-2-ol
CID 42614674
(2R)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-[[(3E)-2-methylidenehexa-3,5-dienyl]amino]undecan-2-ol
CID 98082096
(2S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-[[(3E)-2-methylidenehexa-3,5-dienyl]amino]undecan-2-ol
CID 98082097
(5Z,6Z)-5-(2-fluoroethylidene)-7-methyl-1-(methylamino)nona-6,8-dien-2-ol
CID 143107857
1-(ethylamino)-2,3,4,5-tetrahydro-1H-inden-2-ol
CID 123990062
3-ethenyl-2-(methylamino)-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-ol
CID 143164390
ethane;4-methyl-2-(methylamino)-3-[(Z)-prop-1-enyl]cyclopent-3-en-1-ol
CID 143342945
ethane;2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]cyclohexan-1-ol
CID 143456441
ethane;2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]cyclohexan-1-ol
CID 144721093
1-[[(Z)-octadec-9-enyl]amino]hexan-2-ol
CID 174322092

Frequently Asked Questions

What is the IUPAC name of 1-[[(1E,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]methylamino]heptan-2-ol?
The IUPAC name of 1-[[(1E,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]methylamino]heptan-2-ol (CID 142552134) is 1-[[(1E,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]methylamino]heptan-2-ol.
What is the SMILES notation for 1-[[(1E,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]methylamino]heptan-2-ol?
The canonical SMILES for 1-[[(1E,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]methylamino]heptan-2-ol is CCCCCC(O)CNC/C1=C/C/C=C\C=C=C1.
What is the InChIKey of 1-[[(1E,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]methylamino]heptan-2-ol?
The InChIKey is LQUHYLGXTWBUIW-ASYGCKNGSA-N. The full InChI is InChI=1S/C16H25NO/c1-2-3-7-12-16(18)14-17-13-15-10-8-5-4-6-9-11-15/h4-6,10-11,16-18H,2-3,7-8,12-14H2,1H3/b5-4-,15-10+.
What are the key properties of 1-[[(1E,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]methylamino]heptan-2-ol?
1-[[(1E,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]methylamino]heptan-2-ol has a molecular weight of 247.38 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1E,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]methylamino]heptan-2-ol is sourced from PubChem (CID 142552134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).