ethane;methoxyethane;2-prop-2-ynoxybenzaldehyde

C15H22O3 — CID 145109455

IUPACethane;methoxyethane;2-prop-2-ynoxybenzaldehyde
SMILESC#CCOc1ccccc1C=O.CC.CCOC
InChIInChI=1S/C10H8O2.C3H8O.C2H6/c1-2-7-12-10-6-4-3-5-9(10)8-11;1-3-4-2;1-2/h1,3-6,8H,7H2;3H2,1-2H3;1-2H3
InChIKeyXRQXGSDQFFYNFX-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.19
Rot. Bonds4

About ethane;methoxyethane;2-prop-2-ynoxybenzaldehyde

ethane;methoxyethane;2-prop-2-ynoxybenzaldehyde (PubChem CID 145109455) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethane;methoxyethane;2-prop-2-ynoxybenzaldehyde.

Molecular Properties

Compound Nameethane;methoxyethane;2-prop-2-ynoxybenzaldehyde
PubChem CID145109455
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nameethane;methoxyethane;2-prop-2-ynoxybenzaldehyde
SMILESC#CCOc1ccccc1C=O.CC.CCOC
InChIInChI=1S/C10H8O2.C3H8O.C2H6/c1-2-7-12-10-6-4-3-5-9(10)8-11;1-3-4-2;1-2/h1,3-6,8H,7H2;3H2,1-2H3;1-2H3
InChIKeyXRQXGSDQFFYNFX-UHFFFAOYSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxybenzaldehyde;hydrofluoride
CID 157329385
(E)-4-(2-prop-2-ynoxyphenyl)but-3-en-2-one
CID 15419007
2-[4-(2-formylphenoxy)butoxy]benzaldehyde
CID 3090117
(2-prop-2-ynoxyphenyl)methylideneoxidanium
CID 134841021
2-(4-hydroxy-5-methoxy-4-methylpent-2-ynoxy)benzaldehyde
CID 142462777
2-methoxyethyl (E)-2-cyano-3-(2-prop-2-ynoxyphenyl)prop-2-enoate
CID 7911686
carbanide;ethane;2-methoxybenzaldehyde;yttrium
CID 160914428
2-ethynoxybenzaldehyde
CID 12559935
methyl 2-(2-formylphenoxy)acetate
CID 5151625
ethyl (2-formylphenoxy)methyl carbonate
CID 87319171
ethyl (Z)-2-hydroxy-3-nitro-4-(2-prop-2-ynoxyphenyl)but-3-enoate
CID 102175549
2-(3-methoxy-3-methylbutoxy)benzaldehyde
CID 103033818

Frequently Asked Questions

What is the IUPAC name of ethane;methoxyethane;2-prop-2-ynoxybenzaldehyde?
The IUPAC name of ethane;methoxyethane;2-prop-2-ynoxybenzaldehyde (CID 145109455) is ethane;methoxyethane;2-prop-2-ynoxybenzaldehyde.
What is the SMILES notation for ethane;methoxyethane;2-prop-2-ynoxybenzaldehyde?
The canonical SMILES for ethane;methoxyethane;2-prop-2-ynoxybenzaldehyde is C#CCOc1ccccc1C=O.CC.CCOC.
What is the InChIKey of ethane;methoxyethane;2-prop-2-ynoxybenzaldehyde?
The InChIKey is XRQXGSDQFFYNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2.C3H8O.C2H6/c1-2-7-12-10-6-4-3-5-9(10)8-11;1-3-4-2;1-2/h1,3-6,8H,7H2;3H2,1-2H3;1-2H3.
What are the key properties of ethane;methoxyethane;2-prop-2-ynoxybenzaldehyde?
ethane;methoxyethane;2-prop-2-ynoxybenzaldehyde has a molecular weight of 250.34 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methoxyethane;2-prop-2-ynoxybenzaldehyde is sourced from PubChem (CID 145109455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).