5-butan-2-yl-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde

C18H26O3 — CID 54850243

IUPAC5-butan-2-yl-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde
SMILESC=CCc1cc(C(C)CC)cc(C=O)c1OCCOCC
InChIInChI=1S/C18H26O3/c1-5-8-15-11-16(14(4)6-2)12-17(13-19)18(15)21-10-9-20-7-3/h5,11-14H,1,6-10H2,2-4H3
InChIKeyLKLSLRICFQBUHT-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.16
Rot. Bonds10

About 5-butan-2-yl-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde

5-butan-2-yl-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde (PubChem CID 54850243) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 5-butan-2-yl-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde.

Molecular Properties

Compound Name5-butan-2-yl-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde
PubChem CID54850243
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name5-butan-2-yl-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde
SMILESC=CCc1cc(C(C)CC)cc(C=O)c1OCCOCC
InChIInChI=1S/C18H26O3/c1-5-8-15-11-16(14(4)6-2)12-17(13-19)18(15)21-10-9-20-7-3/h5,11-14H,1,6-10H2,2-4H3
InChIKeyLKLSLRICFQBUHT-UHFFFAOYSA-N
XLogP4.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.16
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-butan-2-yl-3-prop-2-enyl-2-propoxybenzaldehyde
CID 54850185
5-chloro-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde
CID 54850175
5-butan-2-yl-2-butan-2-yloxy-3-prop-2-enylbenzaldehyde
CID 54849781
5-methyl-2-(2-phenylethoxy)-3-prop-2-enylbenzaldehyde
CID 54849840
1-[4-(2-ethoxyethoxy)-3-prop-2-enylphenyl]ethanone
CID 54849524
3-methyl-5-prop-2-enyl-4-propoxybenzaldehyde
CID 54850083
4-hexoxy-3-propan-2-yl-5-prop-2-enylbenzaldehyde
CID 54850089
5-ethyl-2-phenylmethoxy-3-prop-2-enylbenzaldehyde
CID 22039321
4-butoxy-3-ethoxy-5-prop-2-enylbenzaldehyde
CID 54849624
1-[4-(3-methylbutoxy)-3-prop-2-enylphenyl]propan-1-amine
CID 54849551
5-butan-2-yl-2-(2-phenylethoxy)benzaldehyde
CID 54795214
2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]benzaldehyde
CID 2231461

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde?
The IUPAC name of 5-butan-2-yl-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde (CID 54850243) is 5-butan-2-yl-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde.
What is the SMILES notation for 5-butan-2-yl-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde?
The canonical SMILES for 5-butan-2-yl-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde is C=CCc1cc(C(C)CC)cc(C=O)c1OCCOCC.
What is the InChIKey of 5-butan-2-yl-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde?
The InChIKey is LKLSLRICFQBUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-5-8-15-11-16(14(4)6-2)12-17(13-19)18(15)21-10-9-20-7-3/h5,11-14H,1,6-10H2,2-4H3.
What are the key properties of 5-butan-2-yl-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde?
5-butan-2-yl-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde has a molecular weight of 290.40 g/mol, XLogP of 4.16, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde is sourced from PubChem (CID 54850243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).