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

C32H50O5 — CID 3007329

IUPAC4-[6-[3-(8-oxo-7-propanoyldecoxy)phenyl]hexyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCCCOc1cccc(CCCCCCC(C(=O)CC)C(=O)CC)c1)C(=O)CC
InChIInChI=1S/C32H50O5/c1-5-29(33)27(30(34)6-2)21-14-10-9-13-18-25-19-17-20-26(24-25)37-23-16-12-11-15-22-28(31(35)7-3)32(36)8-4/h17,19-20,24,27-28H,5-16,18,21-23H2,1-4H3
InChIKeyUBPKWESDRKEZFP-UHFFFAOYSA-N
MW514.75 g/mol
LogP7.66
Rot. Bonds23

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

4-[6-[3-(8-oxo-7-propanoyldecoxy)phenyl]hexyl]heptane-3,5-dione (PubChem CID 3007329) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is 4-[6-[3-(8-oxo-7-propanoyldecoxy)phenyl]hexyl]heptane-3,5-dione.

Molecular Properties

Compound Name4-[6-[3-(8-oxo-7-propanoyldecoxy)phenyl]hexyl]heptane-3,5-dione
PubChem CID3007329
Molecular FormulaC32H50O5
Molecular Weight514.75 g/mol
Exact Mass514.37
IUPAC Name4-[6-[3-(8-oxo-7-propanoyldecoxy)phenyl]hexyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCCCOc1cccc(CCCCCCC(C(=O)CC)C(=O)CC)c1)C(=O)CC
InChIInChI=1S/C32H50O5/c1-5-29(33)27(30(34)6-2)21-14-10-9-13-18-25-19-17-20-26(24-25)37-23-16-12-11-15-22-28(31(35)7-3)32(36)8-4/h17,19-20,24,27-28H,5-16,18,21-23H2,1-4H3
InChIKeyUBPKWESDRKEZFP-UHFFFAOYSA-N
XLogP7.66
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

4-[6-(3-hydroxyphenyl)hexyl]heptane-3,5-dione
CID 514325
7-(3-propoxyphenyl)heptan-3-one
CID 157062342
ethene;2-methyl-8-(3-propoxyphenyl)octan-3-one
CID 155707588
4-(3-pentadecylphenoxy)butanamide
CID 22354511
phenyl 4-(8-oxo-7-propanoyldecoxy)benzoate
CID 514085
4-[6-[4-(3-propoxypropoxy)phenoxy]hexyl]heptane-3,5-dione
CID 21429322
5-(3-heptoxyphenyl)-3-hydroxypentanoic acid
CID 101069764
ethane;6-(3-propoxyphenyl)hexan-2-one
CID 157048681
10-[3-[(2S)-2-methylbutyl]phenoxy]decanoic acid
CID 59600109
2-(3-octoxyphenyl)ethanol
CID 141227544
5-(3-propylphenoxy)pentan-1-ol
CID 174619714
6-[3-[(2R)-2-methylbutyl]phenoxy]hexanoic acid;sulfane
CID 161096653

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-(8-oxo-7-propanoyldecoxy)phenyl]hexyl]heptane-3,5-dione?
The IUPAC name of 4-[6-[3-(8-oxo-7-propanoyldecoxy)phenyl]hexyl]heptane-3,5-dione (CID 3007329) is 4-[6-[3-(8-oxo-7-propanoyldecoxy)phenyl]hexyl]heptane-3,5-dione.
What is the SMILES notation for 4-[6-[3-(8-oxo-7-propanoyldecoxy)phenyl]hexyl]heptane-3,5-dione?
The canonical SMILES for 4-[6-[3-(8-oxo-7-propanoyldecoxy)phenyl]hexyl]heptane-3,5-dione is CCC(=O)C(CCCCCCOc1cccc(CCCCCCC(C(=O)CC)C(=O)CC)c1)C(=O)CC.
What is the InChIKey of 4-[6-[3-(8-oxo-7-propanoyldecoxy)phenyl]hexyl]heptane-3,5-dione?
The InChIKey is UBPKWESDRKEZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O5/c1-5-29(33)27(30(34)6-2)21-14-10-9-13-18-25-19-17-20-26(24-25)37-23-16-12-11-15-22-28(31(35)7-3)32(36)8-4/h17,19-20,24,27-28H,5-16,18,21-23H2,1-4H3.
What are the key properties of 4-[6-[3-(8-oxo-7-propanoyldecoxy)phenyl]hexyl]heptane-3,5-dione?
4-[6-[3-(8-oxo-7-propanoyldecoxy)phenyl]hexyl]heptane-3,5-dione has a molecular weight of 514.75 g/mol, XLogP of 7.66, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-(8-oxo-7-propanoyldecoxy)phenyl]hexyl]heptane-3,5-dione is sourced from PubChem (CID 3007329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).