1-(4-butoxy-3-ethoxyphenyl)butan-2-one

C16H24O3 — CID 82160747

IUPAC1-(4-butoxy-3-ethoxyphenyl)butan-2-one
SMILESCCCCOc1ccc(CC(=O)CC)cc1OCC
InChIInChI=1S/C16H24O3/c1-4-7-10-19-15-9-8-13(11-14(17)5-2)12-16(15)18-6-3/h8-9,12H,4-7,10-11H2,1-3H3
InChIKeyJRPRKIFYPYVZCG-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.79
Rot. Bonds9

About 1-(4-butoxy-3-ethoxyphenyl)butan-2-one

1-(4-butoxy-3-ethoxyphenyl)butan-2-one (PubChem CID 82160747) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 1-(4-butoxy-3-ethoxyphenyl)butan-2-one.

Molecular Properties

Compound Name1-(4-butoxy-3-ethoxyphenyl)butan-2-one
PubChem CID82160747
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name1-(4-butoxy-3-ethoxyphenyl)butan-2-one
SMILESCCCCOc1ccc(CC(=O)CC)cc1OCC
InChIInChI=1S/C16H24O3/c1-4-7-10-19-15-9-8-13(11-14(17)5-2)12-16(15)18-6-3/h8-9,12H,4-7,10-11H2,1-3H3
InChIKeyJRPRKIFYPYVZCG-UHFFFAOYSA-N
XLogP3.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethoxy-4-pentoxyphenyl)acetic acid
CID 7139429
1-(3-ethoxy-4-propan-2-yloxyphenyl)butan-2-one
CID 82160972
2-(3-ethoxy-4-propoxyphenyl)acetate
CID 7139426
1-(3-ethoxy-4-hydroxyphenyl)butan-2-one
CID 154133962
1-(4-butoxy-3-ethoxyphenyl)propan-1-one
CID 83952161
2-(4-butoxy-3-ethoxyphenyl)ethanamine
CID 20982697
[4-(2-butoxyethoxy)-3-ethoxyphenyl]methanamine
CID 61483340
methyl 2-(3,4-dioctoxyphenyl)acetate
CID 22938281
(2R)-N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine
CID 100555543
(2R)-2-amino-2-(4-butoxy-3-ethoxyphenyl)acetic acid
CID 7139571
N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine
CID 132649783
4-(chloromethyl)-2-ethoxy-1-heptoxybenzene
CID 43129653

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-3-ethoxyphenyl)butan-2-one?
The IUPAC name of 1-(4-butoxy-3-ethoxyphenyl)butan-2-one (CID 82160747) is 1-(4-butoxy-3-ethoxyphenyl)butan-2-one.
What is the SMILES notation for 1-(4-butoxy-3-ethoxyphenyl)butan-2-one?
The canonical SMILES for 1-(4-butoxy-3-ethoxyphenyl)butan-2-one is CCCCOc1ccc(CC(=O)CC)cc1OCC.
What is the InChIKey of 1-(4-butoxy-3-ethoxyphenyl)butan-2-one?
The InChIKey is JRPRKIFYPYVZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-4-7-10-19-15-9-8-13(11-14(17)5-2)12-16(15)18-6-3/h8-9,12H,4-7,10-11H2,1-3H3.
What are the key properties of 1-(4-butoxy-3-ethoxyphenyl)butan-2-one?
1-(4-butoxy-3-ethoxyphenyl)butan-2-one has a molecular weight of 264.36 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxy-3-ethoxyphenyl)butan-2-one is sourced from PubChem (CID 82160747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).