[3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-3-hydroxy-2-methylhexyl]azanium

C17H30NO2+ — CID 163803712

IUPAC[3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-3-hydroxy-2-methylhexyl]azanium
SMILESC=CCCOC1=CC=CC(C(O)(CCC)C(C)C[NH3+])C1
InChIInChI=1S/C17H29NO2/c1-4-6-11-20-16-9-7-8-15(12-16)17(19,10-5-2)14(3)13-18/h4,7-9,14-15,19H,1,5-6,10-13,18H2,2-3H3/p+1
InChIKeyNHEIOMSJSFICJC-UHFFFAOYSA-O
MW280.43 g/mol
LogP2.45
Rot. Bonds9

About [3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-3-hydroxy-2-methylhexyl]azanium

[3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-3-hydroxy-2-methylhexyl]azanium (PubChem CID 163803712) has the molecular formula C17H30NO2+ and a molecular weight of 280.43 g/mol. Its IUPAC name is [3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-3-hydroxy-2-methylhexyl]azanium.

Molecular Properties

Compound Name[3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-3-hydroxy-2-methylhexyl]azanium
PubChem CID163803712
Molecular FormulaC17H30NO2+
Molecular Weight280.43 g/mol
Exact Mass280.23
IUPAC Name[3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-3-hydroxy-2-methylhexyl]azanium
SMILESC=CCCOC1=CC=CC(C(O)(CCC)C(C)C[NH3+])C1
InChIInChI=1S/C17H29NO2/c1-4-6-11-20-16-9-7-8-15(12-16)17(19,10-5-2)14(3)13-18/h4,7-9,14-15,19H,1,5-6,10-13,18H2,2-3H3/p+1
InChIKeyNHEIOMSJSFICJC-UHFFFAOYSA-O
XLogP2.45
TPSA57.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-3-hydroxy-2-methylhexyl]azanium?
The IUPAC name of [3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-3-hydroxy-2-methylhexyl]azanium (CID 163803712) is [3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-3-hydroxy-2-methylhexyl]azanium.
What is the SMILES notation for [3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-3-hydroxy-2-methylhexyl]azanium?
The canonical SMILES for [3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-3-hydroxy-2-methylhexyl]azanium is C=CCCOC1=CC=CC(C(O)(CCC)C(C)C[NH3+])C1.
What is the InChIKey of [3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-3-hydroxy-2-methylhexyl]azanium?
The InChIKey is NHEIOMSJSFICJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H29NO2/c1-4-6-11-20-16-9-7-8-15(12-16)17(19,10-5-2)14(3)13-18/h4,7-9,14-15,19H,1,5-6,10-13,18H2,2-3H3/p+1.
What are the key properties of [3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-3-hydroxy-2-methylhexyl]azanium?
[3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-3-hydroxy-2-methylhexyl]azanium has a molecular weight of 280.43 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-3-hydroxy-2-methylhexyl]azanium is sourced from PubChem (CID 163803712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).