ethane;2-[(3Z,5Z)-4-propylhepta-1,3,5-trien-2-yl]oxyethanamine

C16H33NO — CID 142407620

IUPACethane;2-[(3Z,5Z)-4-propylhepta-1,3,5-trien-2-yl]oxyethanamine
SMILESC=C(/C=C(\C=C/C)CCC)OCCN.CC.CC
InChIInChI=1S/C12H21NO.2C2H6/c1-4-6-12(7-5-2)10-11(3)14-9-8-13;2*1-2/h4,6,10H,3,5,7-9,13H2,1-2H3;2*1-2H3/b6-4-,12-10+;;
InChIKeyCFDKSPTXGVETCV-NSADEVMJSA-N
MW255.45 g/mol
LogP4.83
Rot. Bonds7

About ethane;2-[(3Z,5Z)-4-propylhepta-1,3,5-trien-2-yl]oxyethanamine

ethane;2-[(3Z,5Z)-4-propylhepta-1,3,5-trien-2-yl]oxyethanamine (PubChem CID 142407620) has the molecular formula C16H33NO and a molecular weight of 255.45 g/mol. Its IUPAC name is ethane;2-[(3Z,5Z)-4-propylhepta-1,3,5-trien-2-yl]oxyethanamine.

Molecular Properties

Compound Nameethane;2-[(3Z,5Z)-4-propylhepta-1,3,5-trien-2-yl]oxyethanamine
PubChem CID142407620
Molecular FormulaC16H33NO
Molecular Weight255.45 g/mol
Exact Mass255.26
IUPAC Nameethane;2-[(3Z,5Z)-4-propylhepta-1,3,5-trien-2-yl]oxyethanamine
SMILESC=C(/C=C(\C=C/C)CCC)OCCN.CC.CC
InChIInChI=1S/C12H21NO.2C2H6/c1-4-6-12(7-5-2)10-11(3)14-9-8-13;2*1-2/h4,6,10H,3,5,7-9,13H2,1-2H3;2*1-2H3/b6-4-,12-10+;;
InChIKeyCFDKSPTXGVETCV-NSADEVMJSA-N
XLogP4.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.45
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Ethoxy-4-ethylidenehept-2-en-1-amine
CID 90939292
1-(2,4-Dimethylhexa-2,4-dien-3-yloxy)propan-2-amine
CID 91614440
N-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)oxyethanamine
CID 123770200
2-(5,5-Dimethylcyclohepta-1,3,6-trien-1-yl)oxyethanamine
CID 141774962
(Z,3E)-3-ethylidene-2-methoxyhept-4-en-1-amine
CID 142144487
ethane;2-[(3Z,5Z)-4-propylhepta-1,3,5-trien-2-yl]oxypropan-1-amine
CID 142368194
ethane;molecular hydrogen;(2S)-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine
CID 142385821
ethane;molecular hydrogen;(2R)-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine
CID 142389312
ethane;2-[(2E,4Z)-5-ethenylocta-2,4-dien-3-yl]oxyethanamine
CID 142389497
ethane;2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine
CID 142390039
ethane;2-[(3E,5E)-4-ethenylhepta-1,3,5-trien-2-yl]oxyethanamine
CID 142390425
ethane;(2S)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine;molecular hydrogen
CID 142391072

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(3Z,5Z)-4-propylhepta-1,3,5-trien-2-yl]oxyethanamine?
The IUPAC name of ethane;2-[(3Z,5Z)-4-propylhepta-1,3,5-trien-2-yl]oxyethanamine (CID 142407620) is ethane;2-[(3Z,5Z)-4-propylhepta-1,3,5-trien-2-yl]oxyethanamine.
What is the SMILES notation for ethane;2-[(3Z,5Z)-4-propylhepta-1,3,5-trien-2-yl]oxyethanamine?
The canonical SMILES for ethane;2-[(3Z,5Z)-4-propylhepta-1,3,5-trien-2-yl]oxyethanamine is C=C(/C=C(\C=C/C)CCC)OCCN.CC.CC.
What is the InChIKey of ethane;2-[(3Z,5Z)-4-propylhepta-1,3,5-trien-2-yl]oxyethanamine?
The InChIKey is CFDKSPTXGVETCV-NSADEVMJSA-N. The full InChI is InChI=1S/C12H21NO.2C2H6/c1-4-6-12(7-5-2)10-11(3)14-9-8-13;2*1-2/h4,6,10H,3,5,7-9,13H2,1-2H3;2*1-2H3/b6-4-,12-10+;;.
What are the key properties of ethane;2-[(3Z,5Z)-4-propylhepta-1,3,5-trien-2-yl]oxyethanamine?
ethane;2-[(3Z,5Z)-4-propylhepta-1,3,5-trien-2-yl]oxyethanamine has a molecular weight of 255.45 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3Z,5Z)-4-propylhepta-1,3,5-trien-2-yl]oxyethanamine is sourced from PubChem (CID 142407620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).