3-(2,5-dipentoxyphenyl)-1-(2,3,5-tripentoxyphenyl)propan-1-one

C40H64O6 — CID 70019226

IUPAC3-(2,5-dipentoxyphenyl)-1-(2,3,5-tripentoxyphenyl)propan-1-one
SMILESCCCCCOc1ccc(OCCCCC)c(CCC(=O)c2cc(OCCCCC)cc(OCCCCC)c2OCCCCC)c1
InChIInChI=1S/C40H64O6/c1-6-11-16-25-42-34-22-24-38(44-27-18-13-8-3)33(30-34)21-23-37(41)36-31-35(43-26-17-12-7-2)32-39(45-28-19-14-9-4)40(36)46-29-20-15-10-5/h22,24,30-32H,6-21,23,25-29H2,1-5H3
InChIKeyCIOGZLUONYRYBW-UHFFFAOYSA-N
MW640.95 g/mol
LogP11.35
Rot. Bonds29

About 3-(2,5-dipentoxyphenyl)-1-(2,3,5-tripentoxyphenyl)propan-1-one

3-(2,5-dipentoxyphenyl)-1-(2,3,5-tripentoxyphenyl)propan-1-one (PubChem CID 70019226) has the molecular formula C40H64O6 and a molecular weight of 640.95 g/mol. Its IUPAC name is 3-(2,5-dipentoxyphenyl)-1-(2,3,5-tripentoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(2,5-dipentoxyphenyl)-1-(2,3,5-tripentoxyphenyl)propan-1-one
PubChem CID70019226
Molecular FormulaC40H64O6
Molecular Weight640.95 g/mol
Exact Mass640.47
IUPAC Name3-(2,5-dipentoxyphenyl)-1-(2,3,5-tripentoxyphenyl)propan-1-one
SMILESCCCCCOc1ccc(OCCCCC)c(CCC(=O)c2cc(OCCCCC)cc(OCCCCC)c2OCCCCC)c1
InChIInChI=1S/C40H64O6/c1-6-11-16-25-42-34-22-24-38(44-27-18-13-8-3)33(30-34)21-23-37(41)36-31-35(43-26-17-12-7-2)32-39(45-28-19-14-9-4)40(36)46-29-20-15-10-5/h22,24,30-32H,6-21,23,25-29H2,1-5H3
InChIKeyCIOGZLUONYRYBW-UHFFFAOYSA-N
XLogP11.35
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.95
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dipentoxyphenyl)-3-(5-ethyl-2-pentoxyphenyl)propan-1-one
CID 70017990
3-(3-methoxy-2,5-dipropoxyphenyl)-1-(2,3,5-tripropoxyphenyl)propan-1-one
CID 70017043
1-(2,3-dipropoxyphenyl)-3-(3-methoxy-2,5-dipropoxyphenyl)propan-1-one
CID 70017411
2,5-didodecoxybenzoic acid
CID 168826367
4-decoxy-2-hexoxybenzoic acid
CID 141156533
1,2-bis(5-decoxy-2-hydroxyphenyl)ethane-1,2-dione
CID 11757389
1-(3-hydroxy-2-pentoxyphenyl)butan-1-one
CID 174801179
(2-decanoyloxy-4-nonoxyphenyl) decanoate
CID 140675613
(2-decanoyloxy-4-decoxyphenyl) decanoate
CID 140675721
(2-heptanoyloxy-4-heptoxyphenyl) heptanoate
CID 90024653
ethyl 4-decoxy-2-hexoxybenzoate
CID 141156518
(2,4-dipentoxyphenyl)methanol
CID 54794877

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dipentoxyphenyl)-1-(2,3,5-tripentoxyphenyl)propan-1-one?
The IUPAC name of 3-(2,5-dipentoxyphenyl)-1-(2,3,5-tripentoxyphenyl)propan-1-one (CID 70019226) is 3-(2,5-dipentoxyphenyl)-1-(2,3,5-tripentoxyphenyl)propan-1-one.
What is the SMILES notation for 3-(2,5-dipentoxyphenyl)-1-(2,3,5-tripentoxyphenyl)propan-1-one?
The canonical SMILES for 3-(2,5-dipentoxyphenyl)-1-(2,3,5-tripentoxyphenyl)propan-1-one is CCCCCOc1ccc(OCCCCC)c(CCC(=O)c2cc(OCCCCC)cc(OCCCCC)c2OCCCCC)c1.
What is the InChIKey of 3-(2,5-dipentoxyphenyl)-1-(2,3,5-tripentoxyphenyl)propan-1-one?
The InChIKey is CIOGZLUONYRYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64O6/c1-6-11-16-25-42-34-22-24-38(44-27-18-13-8-3)33(30-34)21-23-37(41)36-31-35(43-26-17-12-7-2)32-39(45-28-19-14-9-4)40(36)46-29-20-15-10-5/h22,24,30-32H,6-21,23,25-29H2,1-5H3.
What are the key properties of 3-(2,5-dipentoxyphenyl)-1-(2,3,5-tripentoxyphenyl)propan-1-one?
3-(2,5-dipentoxyphenyl)-1-(2,3,5-tripentoxyphenyl)propan-1-one has a molecular weight of 640.95 g/mol, XLogP of 11.35, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dipentoxyphenyl)-1-(2,3,5-tripentoxyphenyl)propan-1-one is sourced from PubChem (CID 70019226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).