1-[2-dodecanoyl-3-hydroxy-6-[(E)-3-hydroxyprop-1-enyl]phenyl]dodecan-1-one

C33H54O4 — CID 139828546

IUPAC1-[2-dodecanoyl-3-hydroxy-6-[(E)-3-hydroxyprop-1-enyl]phenyl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1c(O)ccc(/C=C/CO)c1C(=O)CCCCCCCCCCC
InChIInChI=1S/C33H54O4/c1-3-5-7-9-11-13-15-17-19-23-29(35)32-28(22-21-27-34)25-26-31(37)33(32)30(36)24-20-18-16-14-12-10-8-6-4-2/h21-22,25-26,34,37H,3-20,23-24,27H2,1-2H3/b22-21+
InChIKeyXLWWXHFFLGUEFD-QURGRASLSA-N
MW514.79 g/mol
LogP9.60
Rot. Bonds24

About 1-[2-dodecanoyl-3-hydroxy-6-[(E)-3-hydroxyprop-1-enyl]phenyl]dodecan-1-one

1-[2-dodecanoyl-3-hydroxy-6-[(E)-3-hydroxyprop-1-enyl]phenyl]dodecan-1-one (PubChem CID 139828546) has the molecular formula C33H54O4 and a molecular weight of 514.79 g/mol. Its IUPAC name is 1-[2-dodecanoyl-3-hydroxy-6-[(E)-3-hydroxyprop-1-enyl]phenyl]dodecan-1-one.

Molecular Properties

Compound Name1-[2-dodecanoyl-3-hydroxy-6-[(E)-3-hydroxyprop-1-enyl]phenyl]dodecan-1-one
PubChem CID139828546
Molecular FormulaC33H54O4
Molecular Weight514.79 g/mol
Exact Mass514.40
IUPAC Name1-[2-dodecanoyl-3-hydroxy-6-[(E)-3-hydroxyprop-1-enyl]phenyl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1c(O)ccc(/C=C/CO)c1C(=O)CCCCCCCCCCC
InChIInChI=1S/C33H54O4/c1-3-5-7-9-11-13-15-17-19-23-29(35)32-28(22-21-27-34)25-26-31(37)33(32)30(36)24-20-18-16-14-12-10-8-6-4-2/h21-22,25-26,34,37H,3-20,23-24,27H2,1-2H3/b22-21+
InChIKeyXLWWXHFFLGUEFD-QURGRASLSA-N
XLogP9.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.79
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(2,6-dihydroxyphenyl)octadec-8-en-1-one
CID 10948772
1-(3,6-dihydroxy-2-propylphenyl)octadecan-1-one
CID 91727329
1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one
CID 44571474
1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
3-hydroxy-2-nonanoylbenzenesulfonic acid
CID 140985001
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
CID 44588789
(E)-1-hydroxynonadec-2-en-4-one
CID 6366716
1-(2,6-dimethylphenyl)nonan-1-one
CID 114026790
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(2,5-dihydroxyphenyl)dodecan-1-one
CID 14443793
(Z)-1-(2-hydroxyphenyl)octadec-9-en-1-one
CID 174651259
1-phenylheptadecan-1-one
CID 577626

Frequently Asked Questions

What is the IUPAC name of 1-[2-dodecanoyl-3-hydroxy-6-[(E)-3-hydroxyprop-1-enyl]phenyl]dodecan-1-one?
The IUPAC name of 1-[2-dodecanoyl-3-hydroxy-6-[(E)-3-hydroxyprop-1-enyl]phenyl]dodecan-1-one (CID 139828546) is 1-[2-dodecanoyl-3-hydroxy-6-[(E)-3-hydroxyprop-1-enyl]phenyl]dodecan-1-one.
What is the SMILES notation for 1-[2-dodecanoyl-3-hydroxy-6-[(E)-3-hydroxyprop-1-enyl]phenyl]dodecan-1-one?
The canonical SMILES for 1-[2-dodecanoyl-3-hydroxy-6-[(E)-3-hydroxyprop-1-enyl]phenyl]dodecan-1-one is CCCCCCCCCCCC(=O)c1c(O)ccc(/C=C/CO)c1C(=O)CCCCCCCCCCC.
What is the InChIKey of 1-[2-dodecanoyl-3-hydroxy-6-[(E)-3-hydroxyprop-1-enyl]phenyl]dodecan-1-one?
The InChIKey is XLWWXHFFLGUEFD-QURGRASLSA-N. The full InChI is InChI=1S/C33H54O4/c1-3-5-7-9-11-13-15-17-19-23-29(35)32-28(22-21-27-34)25-26-31(37)33(32)30(36)24-20-18-16-14-12-10-8-6-4-2/h21-22,25-26,34,37H,3-20,23-24,27H2,1-2H3/b22-21+.
What are the key properties of 1-[2-dodecanoyl-3-hydroxy-6-[(E)-3-hydroxyprop-1-enyl]phenyl]dodecan-1-one?
1-[2-dodecanoyl-3-hydroxy-6-[(E)-3-hydroxyprop-1-enyl]phenyl]dodecan-1-one has a molecular weight of 514.79 g/mol, XLogP of 9.60, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-dodecanoyl-3-hydroxy-6-[(E)-3-hydroxyprop-1-enyl]phenyl]dodecan-1-one is sourced from PubChem (CID 139828546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).