ethane;2-methoxy-2-methylpropane;3-phenoxypropanal

C16H28O3 — CID 143934992

IUPACethane;2-methoxy-2-methylpropane;3-phenoxypropanal
SMILESCC.COC(C)(C)C.O=CCCOc1ccccc1
InChIInChI=1S/C9H10O2.C5H12O.C2H6/c10-7-4-8-11-9-5-2-1-3-6-9;1-5(2,3)6-4;1-2/h1-3,5-7H,4,8H2;1-4H3;1-2H3
InChIKeyJHBHXWRPXZDVLQ-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.11
Rot. Bonds4

About ethane;2-methoxy-2-methylpropane;3-phenoxypropanal

ethane;2-methoxy-2-methylpropane;3-phenoxypropanal (PubChem CID 143934992) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is ethane;2-methoxy-2-methylpropane;3-phenoxypropanal.

Molecular Properties

Compound Nameethane;2-methoxy-2-methylpropane;3-phenoxypropanal
PubChem CID143934992
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nameethane;2-methoxy-2-methylpropane;3-phenoxypropanal
SMILESCC.COC(C)(C)C.O=CCCOc1ccccc1
InChIInChI=1S/C9H10O2.C5H12O.C2H6/c10-7-4-8-11-9-5-2-1-3-6-9;1-5(2,3)6-4;1-2/h1-3,5-7H,4,8H2;1-4H3;1-2H3
InChIKeyJHBHXWRPXZDVLQ-UHFFFAOYSA-N
XLogP4.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methanol;2-methoxy-2-methylpropane;4-(11-oxoundecoxy)benzaldehyde
CID 178135868
3-(3-hydroxyphenoxy)propanal
CID 84765037
2-(methylamino)ethanol;4-phenoxybutanal
CID 163225392
[4-(3-oxopropoxy)phenyl] 2-methylsulfonylbenzenesulfonate
CID 57274036
butoxybenzene;propanal
CID 174367271
3-(4-iodophenoxy)propanal
CID 54362023
anisole;but-3-enoxybenzene
CID 174761838
N-methyl-N-(2-phenoxyethyl)formamide
CID 64992361
butoxybenzene;methyl formate
CID 174933114
3-(4-methylsulfanylphenoxy)propanal
CID 63648707
3-(3-oxopropoxy)benzaldehyde
CID 63040628
3-(3-chlorophenoxy)propanal
CID 63040616

Frequently Asked Questions

What is the IUPAC name of ethane;2-methoxy-2-methylpropane;3-phenoxypropanal?
The IUPAC name of ethane;2-methoxy-2-methylpropane;3-phenoxypropanal (CID 143934992) is ethane;2-methoxy-2-methylpropane;3-phenoxypropanal.
What is the SMILES notation for ethane;2-methoxy-2-methylpropane;3-phenoxypropanal?
The canonical SMILES for ethane;2-methoxy-2-methylpropane;3-phenoxypropanal is CC.COC(C)(C)C.O=CCCOc1ccccc1.
What is the InChIKey of ethane;2-methoxy-2-methylpropane;3-phenoxypropanal?
The InChIKey is JHBHXWRPXZDVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C5H12O.C2H6/c10-7-4-8-11-9-5-2-1-3-6-9;1-5(2,3)6-4;1-2/h1-3,5-7H,4,8H2;1-4H3;1-2H3.
What are the key properties of ethane;2-methoxy-2-methylpropane;3-phenoxypropanal?
ethane;2-methoxy-2-methylpropane;3-phenoxypropanal has a molecular weight of 268.40 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methoxy-2-methylpropane;3-phenoxypropanal is sourced from PubChem (CID 143934992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).