4-[6-[4-(8-oxo-7-propanoyldecoxy)phenoxy]hexyl]heptane-3,5-dione

C32H50O6 — CID 3007326

IUPAC4-[6-[4-(8-oxo-7-propanoyldecoxy)phenoxy]hexyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCCCOc1ccc(OCCCCCCC(C(=O)CC)C(=O)CC)cc1)C(=O)CC
InChIInChI=1S/C32H50O6/c1-5-29(33)27(30(34)6-2)17-13-9-11-15-23-37-25-19-21-26(22-20-25)38-24-16-12-10-14-18-28(31(35)7-3)32(36)8-4/h19-22,27-28H,5-18,23-24H2,1-4H3
InChIKeyDBAXZDKFXBCOBA-UHFFFAOYSA-N
MW530.75 g/mol
LogP7.49
Rot. Bonds24

About 4-[6-[4-(8-oxo-7-propanoyldecoxy)phenoxy]hexyl]heptane-3,5-dione

4-[6-[4-(8-oxo-7-propanoyldecoxy)phenoxy]hexyl]heptane-3,5-dione (PubChem CID 3007326) has the molecular formula C32H50O6 and a molecular weight of 530.75 g/mol. Its IUPAC name is 4-[6-[4-(8-oxo-7-propanoyldecoxy)phenoxy]hexyl]heptane-3,5-dione.

Molecular Properties

Compound Name4-[6-[4-(8-oxo-7-propanoyldecoxy)phenoxy]hexyl]heptane-3,5-dione
PubChem CID3007326
Molecular FormulaC32H50O6
Molecular Weight530.75 g/mol
Exact Mass530.36
IUPAC Name4-[6-[4-(8-oxo-7-propanoyldecoxy)phenoxy]hexyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCCCOc1ccc(OCCCCCCC(C(=O)CC)C(=O)CC)cc1)C(=O)CC
InChIInChI=1S/C32H50O6/c1-5-29(33)27(30(34)6-2)17-13-9-11-15-23-37-25-19-21-26(22-20-25)38-24-16-12-10-14-18-28(31(35)7-3)32(36)8-4/h19-22,27-28H,5-18,23-24H2,1-4H3
InChIKeyDBAXZDKFXBCOBA-UHFFFAOYSA-N
XLogP7.49
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(8-oxo-7-propanoyldecoxy)phenoxy]hexyl]heptane-3,5-dione?
The IUPAC name of 4-[6-[4-(8-oxo-7-propanoyldecoxy)phenoxy]hexyl]heptane-3,5-dione (CID 3007326) is 4-[6-[4-(8-oxo-7-propanoyldecoxy)phenoxy]hexyl]heptane-3,5-dione.
What is the SMILES notation for 4-[6-[4-(8-oxo-7-propanoyldecoxy)phenoxy]hexyl]heptane-3,5-dione?
The canonical SMILES for 4-[6-[4-(8-oxo-7-propanoyldecoxy)phenoxy]hexyl]heptane-3,5-dione is CCC(=O)C(CCCCCCOc1ccc(OCCCCCCC(C(=O)CC)C(=O)CC)cc1)C(=O)CC.
What is the InChIKey of 4-[6-[4-(8-oxo-7-propanoyldecoxy)phenoxy]hexyl]heptane-3,5-dione?
The InChIKey is DBAXZDKFXBCOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O6/c1-5-29(33)27(30(34)6-2)17-13-9-11-15-23-37-25-19-21-26(22-20-25)38-24-16-12-10-14-18-28(31(35)7-3)32(36)8-4/h19-22,27-28H,5-18,23-24H2,1-4H3.
What are the key properties of 4-[6-[4-(8-oxo-7-propanoyldecoxy)phenoxy]hexyl]heptane-3,5-dione?
4-[6-[4-(8-oxo-7-propanoyldecoxy)phenoxy]hexyl]heptane-3,5-dione has a molecular weight of 530.75 g/mol, XLogP of 7.49, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(8-oxo-7-propanoyldecoxy)phenoxy]hexyl]heptane-3,5-dione is sourced from PubChem (CID 3007326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).