6-(3,4-dipropoxyphenyl)octan-3-one

C20H32O3 — CID 83931984

IUPAC6-(3,4-dipropoxyphenyl)octan-3-one
SMILESCCCOc1ccc(C(CC)CCC(=O)CC)cc1OCCC
InChIInChI=1S/C20H32O3/c1-5-13-22-19-12-10-17(15-20(19)23-14-6-2)16(7-3)9-11-18(21)8-4/h10,12,15-16H,5-9,11,13-14H2,1-4H3
InChIKeyZBGNBQFRHHAOJT-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.52
Rot. Bonds12

About 6-(3,4-dipropoxyphenyl)octan-3-one

6-(3,4-dipropoxyphenyl)octan-3-one (PubChem CID 83931984) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 6-(3,4-dipropoxyphenyl)octan-3-one.

Molecular Properties

Compound Name6-(3,4-dipropoxyphenyl)octan-3-one
PubChem CID83931984
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name6-(3,4-dipropoxyphenyl)octan-3-one
SMILESCCCOc1ccc(C(CC)CCC(=O)CC)cc1OCCC
InChIInChI=1S/C20H32O3/c1-5-13-22-19-12-10-17(15-20(19)23-14-6-2)16(7-3)9-11-18(21)8-4/h10,12,15-16H,5-9,11,13-14H2,1-4H3
InChIKeyZBGNBQFRHHAOJT-UHFFFAOYSA-N
XLogP5.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2,5-dimethyl-4-propoxyphenyl)octan-3-one
CID 83940950
6-(3-hydroxyphenyl)octan-3-one
CID 83930268
6-(5-chloro-4-methyl-2-propoxyphenyl)octan-3-one
CID 83937736
2-(3,4-dipropoxyphenyl)-4-methylpentan-3-one
CID 79304001
4-hex-5-en-3-yl-1,2-dipropoxybenzene
CID 83932033
6-phenyloctan-3-one
CID 83936524
3-(3-methoxy-4-propoxyphenyl)hexanoic acid
CID 83958717
4-(1-bromo-2-methylpentyl)-1,2-dipropoxybenzene
CID 63440249
2-bromo-1-(3,4-dipropoxyphenyl)butan-1-one
CID 63385990
2-(3,4-dipropoxyphenyl)pentan-3-ol
CID 79298154
1-chloro-1-(4-methoxy-3-propoxyphenyl)butan-2-one
CID 82161257
propan-2-yl 3,4-dipropoxybenzoate
CID 82550237

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dipropoxyphenyl)octan-3-one?
The IUPAC name of 6-(3,4-dipropoxyphenyl)octan-3-one (CID 83931984) is 6-(3,4-dipropoxyphenyl)octan-3-one.
What is the SMILES notation for 6-(3,4-dipropoxyphenyl)octan-3-one?
The canonical SMILES for 6-(3,4-dipropoxyphenyl)octan-3-one is CCCOc1ccc(C(CC)CCC(=O)CC)cc1OCCC.
What is the InChIKey of 6-(3,4-dipropoxyphenyl)octan-3-one?
The InChIKey is ZBGNBQFRHHAOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-5-13-22-19-12-10-17(15-20(19)23-14-6-2)16(7-3)9-11-18(21)8-4/h10,12,15-16H,5-9,11,13-14H2,1-4H3.
What are the key properties of 6-(3,4-dipropoxyphenyl)octan-3-one?
6-(3,4-dipropoxyphenyl)octan-3-one has a molecular weight of 320.47 g/mol, XLogP of 5.52, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dipropoxyphenyl)octan-3-one is sourced from PubChem (CID 83931984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).