5-butan-2-yl-3-prop-2-enyl-2-propoxybenzaldehyde

C17H24O2 — CID 54850185

IUPAC5-butan-2-yl-3-prop-2-enyl-2-propoxybenzaldehyde
SMILESC=CCc1cc(C(C)CC)cc(C=O)c1OCCC
InChIInChI=1S/C17H24O2/c1-5-8-14-10-15(13(4)7-3)11-16(12-18)17(14)19-9-6-2/h5,10-13H,1,6-9H2,2-4H3
InChIKeyIGVVCZAQESANDF-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.53
Rot. Bonds8

About 5-butan-2-yl-3-prop-2-enyl-2-propoxybenzaldehyde

5-butan-2-yl-3-prop-2-enyl-2-propoxybenzaldehyde (PubChem CID 54850185) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 5-butan-2-yl-3-prop-2-enyl-2-propoxybenzaldehyde.

Molecular Properties

Compound Name5-butan-2-yl-3-prop-2-enyl-2-propoxybenzaldehyde
PubChem CID54850185
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name5-butan-2-yl-3-prop-2-enyl-2-propoxybenzaldehyde
SMILESC=CCc1cc(C(C)CC)cc(C=O)c1OCCC
InChIInChI=1S/C17H24O2/c1-5-8-14-10-15(13(4)7-3)11-16(12-18)17(14)19-9-6-2/h5,10-13H,1,6-9H2,2-4H3
InChIKeyIGVVCZAQESANDF-UHFFFAOYSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-butan-2-yl-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde
CID 54850243
5-butan-2-yl-2-butan-2-yloxy-3-prop-2-enylbenzaldehyde
CID 54849781
3-methyl-5-prop-2-enyl-4-propoxybenzaldehyde
CID 54850083
5-chloro-2-(2-ethoxyethoxy)-3-prop-2-enylbenzaldehyde
CID 54850175
1-(5-butan-2-yl-3-chloro-2-propoxyphenyl)propan-2-amine
CID 170891416
4-hexoxy-3-propan-2-yl-5-prop-2-enylbenzaldehyde
CID 54850089
5-methyl-2-(2-phenylethoxy)-3-prop-2-enylbenzaldehyde
CID 54849840
3-(2-methylpropyl)-2-pentoxybenzaldehyde
CID 174897838
5-ethyl-2-phenylmethoxy-3-prop-2-enylbenzaldehyde
CID 22039321
3,5-dibromo-2-propoxybenzaldehyde
CID 2167921
4-butoxy-3-ethoxy-5-prop-2-enylbenzaldehyde
CID 54849624
1-(5-butan-2-yl-2-propoxyphenyl)propan-2-amine
CID 170891440

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-3-prop-2-enyl-2-propoxybenzaldehyde?
The IUPAC name of 5-butan-2-yl-3-prop-2-enyl-2-propoxybenzaldehyde (CID 54850185) is 5-butan-2-yl-3-prop-2-enyl-2-propoxybenzaldehyde.
What is the SMILES notation for 5-butan-2-yl-3-prop-2-enyl-2-propoxybenzaldehyde?
The canonical SMILES for 5-butan-2-yl-3-prop-2-enyl-2-propoxybenzaldehyde is C=CCc1cc(C(C)CC)cc(C=O)c1OCCC.
What is the InChIKey of 5-butan-2-yl-3-prop-2-enyl-2-propoxybenzaldehyde?
The InChIKey is IGVVCZAQESANDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-5-8-14-10-15(13(4)7-3)11-16(12-18)17(14)19-9-6-2/h5,10-13H,1,6-9H2,2-4H3.
What are the key properties of 5-butan-2-yl-3-prop-2-enyl-2-propoxybenzaldehyde?
5-butan-2-yl-3-prop-2-enyl-2-propoxybenzaldehyde has a molecular weight of 260.38 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-3-prop-2-enyl-2-propoxybenzaldehyde is sourced from PubChem (CID 54850185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).