1-(3,4-diheptoxyphenyl)ethanone

C22H36O3 — CID 23127596

IUPAC1-(3,4-diheptoxyphenyl)ethanone
SMILESCCCCCCCOc1ccc(C(C)=O)cc1OCCCCCCC
InChIInChI=1S/C22H36O3/c1-4-6-8-10-12-16-24-21-15-14-20(19(3)23)18-22(21)25-17-13-11-9-7-5-2/h14-15,18H,4-13,16-17H2,1-3H3
InChIKeyQLQRRJSCWOYQJR-UHFFFAOYSA-N
MW348.53 g/mol
LogP6.59
Rot. Bonds15

About 1-(3,4-diheptoxyphenyl)ethanone

1-(3,4-diheptoxyphenyl)ethanone (PubChem CID 23127596) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 1-(3,4-diheptoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3,4-diheptoxyphenyl)ethanone
PubChem CID23127596
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name1-(3,4-diheptoxyphenyl)ethanone
SMILESCCCCCCCOc1ccc(C(C)=O)cc1OCCCCCCC
InChIInChI=1S/C22H36O3/c1-4-6-8-10-12-16-24-21-15-14-20(19(3)23)18-22(21)25-17-13-11-9-7-5-2/h14-15,18H,4-13,16-17H2,1-3H3
InChIKeyQLQRRJSCWOYQJR-UHFFFAOYSA-N
XLogP6.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 56.59
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

1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
3,4-di(tridecoxy)benzoic acid
CID 66940296
1-(3-chloro-4-octoxyphenyl)ethanone
CID 55223026
1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone
CID 59384446
2-amino-1-(3,4-dioctoxyphenyl)ethanone
CID 170860475
methyl 5-acetyl-2-pentoxybenzoate
CID 121004853
1-(4-pentoxy-3-prop-2-enylphenyl)ethanone
CID 54849741
1-(4-butoxy-3-ethylphenyl)ethanone
CID 90741782
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
3,4-bis(octadec-9-enoxy)benzoic acid
CID 67144048
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diheptoxyphenyl)ethanone?
The IUPAC name of 1-(3,4-diheptoxyphenyl)ethanone (CID 23127596) is 1-(3,4-diheptoxyphenyl)ethanone.
What is the SMILES notation for 1-(3,4-diheptoxyphenyl)ethanone?
The canonical SMILES for 1-(3,4-diheptoxyphenyl)ethanone is CCCCCCCOc1ccc(C(C)=O)cc1OCCCCCCC.
What is the InChIKey of 1-(3,4-diheptoxyphenyl)ethanone?
The InChIKey is QLQRRJSCWOYQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-4-6-8-10-12-16-24-21-15-14-20(19(3)23)18-22(21)25-17-13-11-9-7-5-2/h14-15,18H,4-13,16-17H2,1-3H3.
What are the key properties of 1-(3,4-diheptoxyphenyl)ethanone?
1-(3,4-diheptoxyphenyl)ethanone has a molecular weight of 348.53 g/mol, XLogP of 6.59, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diheptoxyphenyl)ethanone is sourced from PubChem (CID 23127596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).