ethane;2-[[(3Z,5Z)-3-ethenyl-4-methylhepta-3,5-dienyl]amino]ethanol

C14H27NO — CID 142176523

IUPACethane;2-[[(3Z,5Z)-3-ethenyl-4-methylhepta-3,5-dienyl]amino]ethanol
SMILESC=C/C(CCNCCO)=C(C)\C=C/C.CC
InChIInChI=1S/C12H21NO.C2H6/c1-4-6-11(3)12(5-2)7-8-13-9-10-14;1-2/h4-6,13-14H,2,7-10H2,1,3H3;1-2H3/b6-4-,12-11+;
InChIKeyUVULQBWPQLZHAH-IHNHILECSA-N
MW225.38 g/mol
LogP3.06
Rot. Bonds7

About ethane;2-[[(3Z,5Z)-3-ethenyl-4-methylhepta-3,5-dienyl]amino]ethanol

ethane;2-[[(3Z,5Z)-3-ethenyl-4-methylhepta-3,5-dienyl]amino]ethanol (PubChem CID 142176523) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is ethane;2-[[(3Z,5Z)-3-ethenyl-4-methylhepta-3,5-dienyl]amino]ethanol.

Molecular Properties

Compound Nameethane;2-[[(3Z,5Z)-3-ethenyl-4-methylhepta-3,5-dienyl]amino]ethanol
PubChem CID142176523
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Nameethane;2-[[(3Z,5Z)-3-ethenyl-4-methylhepta-3,5-dienyl]amino]ethanol
SMILESC=C/C(CCNCCO)=C(C)\C=C/C.CC
InChIInChI=1S/C12H21NO.C2H6/c1-4-6-11(3)12(5-2)7-8-13-9-10-14;1-2/h4-6,13-14H,2,7-10H2,1,3H3;1-2H3/b6-4-,12-11+;
InChIKeyUVULQBWPQLZHAH-IHNHILECSA-N
XLogP3.06
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;2-[[(3Z,5Z)-3-ethenyl-4-methylhepta-3,5-dienyl]amino]ethanol with MolForge

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Related Compounds

2-[[(3E,5Z)-3-ethenyl-4-fluorohepta-3,5-dienyl]amino]ethanol
CID 142176480
2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]ethanol
CID 12732807
1-(Cyclopenta-1,3-dien-1-ylmethylamino)propan-2-ol
CID 15258902
1-(3,7-Dimethylocta-2,6-dienylamino)propan-2-ol
CID 54322729
2-(3,7-Dimethylocta-2,6-dienylamino)ethanol
CID 54460066
2-(Cyclohexa-1,5-dien-1-ylmethylamino)ethanol
CID 67765891
2-[(3-Methylcyclohexa-1,5-dien-1-yl)methylamino]ethanol
CID 68176813
2-(Cyclohexa-2,4-dien-1-ylmethylamino)ethanol
CID 68357044
2-[(1-Methylcyclohexa-2,4-dien-1-yl)amino]ethanol
CID 70006133
2-[(1-Methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol
CID 70452208
2-(3,7,11-Trimethyldodeca-2,6,10-trienylamino)ethanol
CID 85959627
2-[[(2Z,4Z)-4,5-dimethylhepta-2,4,6-trienyl]amino]ethanol
CID 88544382

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[(3Z,5Z)-3-ethenyl-4-methylhepta-3,5-dienyl]amino]ethanol?
The IUPAC name of ethane;2-[[(3Z,5Z)-3-ethenyl-4-methylhepta-3,5-dienyl]amino]ethanol (CID 142176523) is ethane;2-[[(3Z,5Z)-3-ethenyl-4-methylhepta-3,5-dienyl]amino]ethanol.
What is the SMILES notation for ethane;2-[[(3Z,5Z)-3-ethenyl-4-methylhepta-3,5-dienyl]amino]ethanol?
The canonical SMILES for ethane;2-[[(3Z,5Z)-3-ethenyl-4-methylhepta-3,5-dienyl]amino]ethanol is C=C/C(CCNCCO)=C(C)\C=C/C.CC.
What is the InChIKey of ethane;2-[[(3Z,5Z)-3-ethenyl-4-methylhepta-3,5-dienyl]amino]ethanol?
The InChIKey is UVULQBWPQLZHAH-IHNHILECSA-N. The full InChI is InChI=1S/C12H21NO.C2H6/c1-4-6-11(3)12(5-2)7-8-13-9-10-14;1-2/h4-6,13-14H,2,7-10H2,1,3H3;1-2H3/b6-4-,12-11+;.
What are the key properties of ethane;2-[[(3Z,5Z)-3-ethenyl-4-methylhepta-3,5-dienyl]amino]ethanol?
ethane;2-[[(3Z,5Z)-3-ethenyl-4-methylhepta-3,5-dienyl]amino]ethanol has a molecular weight of 225.38 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[(3Z,5Z)-3-ethenyl-4-methylhepta-3,5-dienyl]amino]ethanol is sourced from PubChem (CID 142176523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).