1-[(2-methylpropan-2-yl)oxy]octylidene-oxidooxidanium

C12H24O3 — CID 141005222

IUPAC1-[(2-methylpropan-2-yl)oxy]octylidene-oxidooxidanium
SMILESCCCCCCC/C(OC(C)(C)C)=[O+]\[O-]
InChIInChI=1S/C12H24O3/c1-5-6-7-8-9-10-11(15-13)14-12(2,3)4/h5-10H2,1-4H3
InChIKeyVXKVQTYRBGVYFE-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.50
Rot. Bonds6

About 1-[(2-methylpropan-2-yl)oxy]octylidene-oxidooxidanium

1-[(2-methylpropan-2-yl)oxy]octylidene-oxidooxidanium (PubChem CID 141005222) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]octylidene-oxidooxidanium.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]octylidene-oxidooxidanium
PubChem CID141005222
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name1-[(2-methylpropan-2-yl)oxy]octylidene-oxidooxidanium
SMILESCCCCCCC/C(OC(C)(C)C)=[O+]\[O-]
InChIInChI=1S/C12H24O3/c1-5-6-7-8-9-10-11(15-13)14-12(2,3)4/h5-10H2,1-4H3
InChIKeyVXKVQTYRBGVYFE-UHFFFAOYSA-N
XLogP2.50
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-ethenoxyoctadecylidene(oxido)oxidanium
CID 171482114
tert-butyl octacosanoate
CID 174872722
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
tert-butyl 2,3-dioxooctadecanoate
CID 10499282
tert-butyl 6-oxotetradecanoate
CID 134901927
tert-butyl heptanoate;dimethylphosphane
CID 175245603
tert-butyl octanoate;oxalic acid
CID 175523196
ditert-butyl (2R,3R)-2,3-di(octadecanoyloxy)butanedioate
CID 134237478
ditert-butyl 2,3-di(octadecanoyloxy)butanedioate
CID 134237477

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]octylidene-oxidooxidanium?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]octylidene-oxidooxidanium (CID 141005222) is 1-[(2-methylpropan-2-yl)oxy]octylidene-oxidooxidanium.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]octylidene-oxidooxidanium?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]octylidene-oxidooxidanium is CCCCCCC/C(OC(C)(C)C)=[O+]\[O-].
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]octylidene-oxidooxidanium?
The InChIKey is VXKVQTYRBGVYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-5-6-7-8-9-10-11(15-13)14-12(2,3)4/h5-10H2,1-4H3.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]octylidene-oxidooxidanium?
1-[(2-methylpropan-2-yl)oxy]octylidene-oxidooxidanium has a molecular weight of 216.32 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]octylidene-oxidooxidanium is sourced from PubChem (CID 141005222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).