1-(4-pentoxy-3-prop-2-enylphenyl)ethanone

C16H22O2 — CID 54849741

IUPAC1-(4-pentoxy-3-prop-2-enylphenyl)ethanone
SMILESC=CCc1cc(C(C)=O)ccc1OCCCCC
InChIInChI=1S/C16H22O2/c1-4-6-7-11-18-16-10-9-14(13(3)17)12-15(16)8-5-2/h5,9-10,12H,2,4,6-8,11H2,1,3H3
InChIKeyCDLSHEMGWZRYOS-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.19
Rot. Bonds8

About 1-(4-pentoxy-3-prop-2-enylphenyl)ethanone

1-(4-pentoxy-3-prop-2-enylphenyl)ethanone (PubChem CID 54849741) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-(4-pentoxy-3-prop-2-enylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-pentoxy-3-prop-2-enylphenyl)ethanone
PubChem CID54849741
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name1-(4-pentoxy-3-prop-2-enylphenyl)ethanone
SMILESC=CCc1cc(C(C)=O)ccc1OCCCCC
InChIInChI=1S/C16H22O2/c1-4-6-7-11-18-16-10-9-14(13(3)17)12-15(16)8-5-2/h5,9-10,12H,2,4,6-8,11H2,1,3H3
InChIKeyCDLSHEMGWZRYOS-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-ethoxyethoxy)-3-prop-2-enylphenyl]ethanone
CID 54849524
1-(4-butoxy-3-ethylphenyl)ethanone
CID 90741782
1-[4-(2-phenoxyethoxy)-3-prop-2-enylphenyl]ethanone
CID 54849540
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
1-[4-(3-bromopropoxy)-3-prop-2-enylphenyl]butan-1-one
CID 10734825
1-(3-chloro-4-octoxyphenyl)ethanone
CID 55223026
methyl 5-acetyl-2-pentoxybenzoate
CID 121004853
1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone
CID 59384446
1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
3-(4-dodecoxy-3-prop-2-enylphenyl)prop-2-en-1-ol
CID 75081708
1-(4-methyl-3-prop-2-enylphenyl)ethanone
CID 143718324

Frequently Asked Questions

What is the IUPAC name of 1-(4-pentoxy-3-prop-2-enylphenyl)ethanone?
The IUPAC name of 1-(4-pentoxy-3-prop-2-enylphenyl)ethanone (CID 54849741) is 1-(4-pentoxy-3-prop-2-enylphenyl)ethanone.
What is the SMILES notation for 1-(4-pentoxy-3-prop-2-enylphenyl)ethanone?
The canonical SMILES for 1-(4-pentoxy-3-prop-2-enylphenyl)ethanone is C=CCc1cc(C(C)=O)ccc1OCCCCC.
What is the InChIKey of 1-(4-pentoxy-3-prop-2-enylphenyl)ethanone?
The InChIKey is CDLSHEMGWZRYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-4-6-7-11-18-16-10-9-14(13(3)17)12-15(16)8-5-2/h5,9-10,12H,2,4,6-8,11H2,1,3H3.
What are the key properties of 1-(4-pentoxy-3-prop-2-enylphenyl)ethanone?
1-(4-pentoxy-3-prop-2-enylphenyl)ethanone has a molecular weight of 246.35 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentoxy-3-prop-2-enylphenyl)ethanone is sourced from PubChem (CID 54849741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).