3-butoxybenzaldehyde;3-hydroxybenzaldehyde

C18H20O4 — CID 157058924

IUPAC3-butoxybenzaldehyde;3-hydroxybenzaldehyde
SMILESCCCCOc1cccc(C=O)c1.O=Cc1cccc(O)c1
InChIInChI=1S/C11H14O2.C7H6O2/c1-2-3-7-13-11-6-4-5-10(8-11)9-12;8-5-6-2-1-3-7(9)4-6/h4-6,8-9H,2-3,7H2,1H3;1-5,9H
InChIKeyABBZKLNPMMGNLB-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.88
Rot. Bonds6

About 3-butoxybenzaldehyde;3-hydroxybenzaldehyde

3-butoxybenzaldehyde;3-hydroxybenzaldehyde (PubChem CID 157058924) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 3-butoxybenzaldehyde;3-hydroxybenzaldehyde.

Molecular Properties

Compound Name3-butoxybenzaldehyde;3-hydroxybenzaldehyde
PubChem CID157058924
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name3-butoxybenzaldehyde;3-hydroxybenzaldehyde
SMILESCCCCOc1cccc(C=O)c1.O=Cc1cccc(O)c1
InChIInChI=1S/C11H14O2.C7H6O2/c1-2-3-7-13-11-6-4-5-10(8-11)9-12;8-5-6-2-1-3-7(9)4-6/h4-6,8-9H,2-3,7H2,1H3;1-5,9H
InChIKeyABBZKLNPMMGNLB-UHFFFAOYSA-N
XLogP3.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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;ethane
CID 91380350
formic acid;3-hexoxyphenol
CID 174800460
3-dodecoxyphenol
CID 15719132
1-chloro-3,3-dimethylbutane;3-(3,3-dimethylbutoxy)benzaldehyde;3-hydroxybenzaldehyde
CID 158545964
1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one
CID 77385934
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
6-(3-formylphenoxy)hexane-1-sulfonic acid
CID 134562395
3-hydroxybenzaldehyde;methoxymethane
CID 163225851
[4-[2-(3-formylphenoxy)ethyl]phenyl]methanesulfonic acid;3-hydroxybenzaldehyde
CID 172780385
3-[4-(dimethylamino)butoxy]benzaldehyde
CID 50874377
3-(3-oxopropoxy)benzaldehyde
CID 63040628
N-[2-(3-formylphenoxy)ethyl]-N-methylacetamide
CID 82037059

Frequently Asked Questions

What is the IUPAC name of 3-butoxybenzaldehyde;3-hydroxybenzaldehyde?
The IUPAC name of 3-butoxybenzaldehyde;3-hydroxybenzaldehyde (CID 157058924) is 3-butoxybenzaldehyde;3-hydroxybenzaldehyde.
What is the SMILES notation for 3-butoxybenzaldehyde;3-hydroxybenzaldehyde?
The canonical SMILES for 3-butoxybenzaldehyde;3-hydroxybenzaldehyde is CCCCOc1cccc(C=O)c1.O=Cc1cccc(O)c1.
What is the InChIKey of 3-butoxybenzaldehyde;3-hydroxybenzaldehyde?
The InChIKey is ABBZKLNPMMGNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.C7H6O2/c1-2-3-7-13-11-6-4-5-10(8-11)9-12;8-5-6-2-1-3-7(9)4-6/h4-6,8-9H,2-3,7H2,1H3;1-5,9H.
What are the key properties of 3-butoxybenzaldehyde;3-hydroxybenzaldehyde?
3-butoxybenzaldehyde;3-hydroxybenzaldehyde has a molecular weight of 300.35 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxybenzaldehyde;3-hydroxybenzaldehyde is sourced from PubChem (CID 157058924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).