1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol

C10H17NO2 — CID 142355287

IUPAC1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol
SMILESC=C/C=C(\C=C/C)OCC(O)CN
InChIInChI=1S/C10H17NO2/c1-3-5-10(6-4-2)13-8-9(12)7-11/h3-6,9,12H,1,7-8,11H2,2H3/b6-4-,10-5+
InChIKeyUSQCGXYVJQHGHB-KNVSICBPSA-N
MW183.25 g/mol
LogP0.97
Rot. Bonds6

About 1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol

1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol (PubChem CID 142355287) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol.

Molecular Properties

Compound Name1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol
PubChem CID142355287
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol
SMILESC=C/C=C(\C=C/C)OCC(O)CN
InChIInChI=1S/C10H17NO2/c1-3-5-10(6-4-2)13-8-9(12)7-11/h3-6,9,12H,1,7-8,11H2,2H3/b6-4-,10-5+
InChIKeyUSQCGXYVJQHGHB-KNVSICBPSA-N
XLogP0.97
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-amino-3-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]oxypropan-2-ol
CID 143627970
1-Amino-3-prop-2-enoxypropan-2-ol;but-1-ene
CID 17774238
1-Amino-3-[4-(ethoxymethylidene)cyclohexa-2,5-dien-1-yl]oxypropan-2-ol;hydrochloride
CID 20352679
1-Amino-3-[4-(methoxymethylidene)cyclohexa-2,5-dien-1-yl]oxypropan-2-ol;hydrochloride
CID 20352701
1-Amino-3-[4-(ethoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride
CID 70618828
1-Amino-3-[4-(methoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride
CID 70619047
1-Amino-3-hexa-2,4-dien-3-yloxypropan-2-ol
CID 90726226
1-Amino-3-penta-1,3-dien-3-yloxypropan-2-ol
CID 123651859
1-Amino-3-buta-1,3-dien-2-yloxypropan-2-ol
CID 126636690
1-[(2E,4E)-5-(2-aminoethoxy)hexa-2,4-dien-3-yl]oxy-3-methylbutan-2-ol
CID 130372927
2-[(2E,4Z)-6-(2-aminoethoxy)hepta-2,4-dien-2-yl]oxyethanol
CID 130373264
ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-3-(methylamino)propan-2-ol
CID 141820441

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol?
The IUPAC name of 1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol (CID 142355287) is 1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol.
What is the SMILES notation for 1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol?
The canonical SMILES for 1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol is C=C/C=C(\C=C/C)OCC(O)CN.
What is the InChIKey of 1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol?
The InChIKey is USQCGXYVJQHGHB-KNVSICBPSA-N. The full InChI is InChI=1S/C10H17NO2/c1-3-5-10(6-4-2)13-8-9(12)7-11/h3-6,9,12H,1,7-8,11H2,2H3/b6-4-,10-5+.
What are the key properties of 1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol?
1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol has a molecular weight of 183.25 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol is sourced from PubChem (CID 142355287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).