3-butoxybenzaldehyde;ethane

C15H26O2 — CID 91380350

IUPAC3-butoxybenzaldehyde;ethane
SMILESCC.CC.CCCCOc1cccc(C=O)c1
InChIInChI=1S/C11H14O2.2C2H6/c1-2-3-7-13-11-6-4-5-10(8-11)9-12;2*1-2/h4-6,8-9H,2-3,7H2,1H3;2*1-2H3
InChIKeyVWDLAHBCTPLPLO-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.73
Rot. Bonds5

About 3-butoxybenzaldehyde;ethane

3-butoxybenzaldehyde;ethane (PubChem CID 91380350) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 3-butoxybenzaldehyde;ethane.

Molecular Properties

Compound Name3-butoxybenzaldehyde;ethane
PubChem CID91380350
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name3-butoxybenzaldehyde;ethane
SMILESCC.CC.CCCCOc1cccc(C=O)c1
InChIInChI=1S/C11H14O2.2C2H6/c1-2-3-7-13-11-6-4-5-10(8-11)9-12;2*1-2/h4-6,8-9H,2-3,7H2,1H3;2*1-2H3
InChIKeyVWDLAHBCTPLPLO-UHFFFAOYSA-N
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3-butoxybenzaldehyde;3-hydroxybenzaldehyde
CID 157058924
3-[4-(dimethylamino)butoxy]benzaldehyde
CID 50874377
3-(3-oxopropoxy)benzaldehyde
CID 63040628
3-(3,3-difluoropropoxy)benzaldehyde
CID 83854624
3-(2-methylsulfanyloxyethoxy)benzaldehyde
CID 143732279
1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one
CID 77385934
3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzaldehyde
CID 87722471
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
3-(3,3,3-trifluoropropoxy)benzaldehyde
CID 21071509
3-(fluoromethoxy)benzaldehyde
CID 22718686
3-[2-(2-methylphenoxy)ethoxy]benzaldehyde
CID 2295834
methyl 4-[2-(3-formylphenoxy)ethoxy]benzoate
CID 18526173

Frequently Asked Questions

What is the IUPAC name of 3-butoxybenzaldehyde;ethane?
The IUPAC name of 3-butoxybenzaldehyde;ethane (CID 91380350) is 3-butoxybenzaldehyde;ethane.
What is the SMILES notation for 3-butoxybenzaldehyde;ethane?
The canonical SMILES for 3-butoxybenzaldehyde;ethane is CC.CC.CCCCOc1cccc(C=O)c1.
What is the InChIKey of 3-butoxybenzaldehyde;ethane?
The InChIKey is VWDLAHBCTPLPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.2C2H6/c1-2-3-7-13-11-6-4-5-10(8-11)9-12;2*1-2/h4-6,8-9H,2-3,7H2,1H3;2*1-2H3.
What are the key properties of 3-butoxybenzaldehyde;ethane?
3-butoxybenzaldehyde;ethane has a molecular weight of 238.37 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxybenzaldehyde;ethane is sourced from PubChem (CID 91380350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).