1-(2-butoxyphenyl)propan-2-one

C13H18O2 — CID 82161473

IUPAC1-(2-butoxyphenyl)propan-2-one
SMILESCCCCOc1ccccc1CC(C)=O
InChIInChI=1S/C13H18O2/c1-3-4-9-15-13-8-6-5-7-12(13)10-11(2)14/h5-8H,3-4,9-10H2,1-2H3
InChIKeyGCYXKOBELYHKGS-UHFFFAOYSA-N
MW206.29 g/mol
LogP3.00
Rot. Bonds6

About 1-(2-butoxyphenyl)propan-2-one

1-(2-butoxyphenyl)propan-2-one (PubChem CID 82161473) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-(2-butoxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-(2-butoxyphenyl)propan-2-one
PubChem CID82161473
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name1-(2-butoxyphenyl)propan-2-one
SMILESCCCCOc1ccccc1CC(C)=O
InChIInChI=1S/C13H18O2/c1-3-4-9-15-13-8-6-5-7-12(13)10-11(2)14/h5-8H,3-4,9-10H2,1-2H3
InChIKeyGCYXKOBELYHKGS-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-butoxyphenyl)-2-oxopropanoate
CID 82161313
methyl 2-(2-octoxyphenyl)acetate
CID 70186261
1-ethyl-2-heptoxybenzene
CID 22723794
1-[2-(3-piperidin-1-ylpropoxy)phenyl]propan-2-one
CID 142037946
2-[(2-butoxyphenyl)methyl-methylamino]propanoic acid
CID 122036759
1,3-bis(2-butoxyphenyl)urea
CID 17170447
2-acetamido-3-(2-butoxyphenyl)propanoic acid
CID 54846912
(2-octoxyphenyl)methanol
CID 43128604
4-(2-ethylphenoxy)butanamide
CID 82040636
[2-(2-butoxyethoxy)phenyl]methanol
CID 29003825
[2-[(2-benzoyl-3-butoxyphenyl)methyl]-6-butoxyphenyl]-phenylmethanone
CID 101304169
2-(2-pentoxyphenyl)ethanol
CID 91657515

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyphenyl)propan-2-one?
The IUPAC name of 1-(2-butoxyphenyl)propan-2-one (CID 82161473) is 1-(2-butoxyphenyl)propan-2-one.
What is the SMILES notation for 1-(2-butoxyphenyl)propan-2-one?
The canonical SMILES for 1-(2-butoxyphenyl)propan-2-one is CCCCOc1ccccc1CC(C)=O.
What is the InChIKey of 1-(2-butoxyphenyl)propan-2-one?
The InChIKey is GCYXKOBELYHKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-4-9-15-13-8-6-5-7-12(13)10-11(2)14/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(2-butoxyphenyl)propan-2-one?
1-(2-butoxyphenyl)propan-2-one has a molecular weight of 206.29 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyphenyl)propan-2-one is sourced from PubChem (CID 82161473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).