1-(3,6-dihydroxy-2-propylphenyl)octadecan-1-one

C27H46O3 — CID 91727329

IUPAC1-(3,6-dihydroxy-2-propylphenyl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(O)ccc(O)c1CCC
InChIInChI=1S/C27H46O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(29)27-23(19-4-2)24(28)21-22-26(27)30/h21-22,28,30H,3-20H2,1-2H3
InChIKeySJUBHOKMLYUUBL-UHFFFAOYSA-N
MW418.66 g/mol
LogP8.49
Rot. Bonds19

About 1-(3,6-dihydroxy-2-propylphenyl)octadecan-1-one

1-(3,6-dihydroxy-2-propylphenyl)octadecan-1-one (PubChem CID 91727329) has the molecular formula C27H46O3 and a molecular weight of 418.66 g/mol. Its IUPAC name is 1-(3,6-dihydroxy-2-propylphenyl)octadecan-1-one.

Molecular Properties

Compound Name1-(3,6-dihydroxy-2-propylphenyl)octadecan-1-one
PubChem CID91727329
Molecular FormulaC27H46O3
Molecular Weight418.66 g/mol
Exact Mass418.34
IUPAC Name1-(3,6-dihydroxy-2-propylphenyl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(O)ccc(O)c1CCC
InChIInChI=1S/C27H46O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(29)27-23(19-4-2)24(28)21-22-26(27)30/h21-22,28,30H,3-20H2,1-2H3
InChIKeySJUBHOKMLYUUBL-UHFFFAOYSA-N
XLogP8.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dihydroxy-3,4,6-tripropylphenyl)octadecan-1-one
CID 91745859
1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one
CID 44571474
(Z)-1-(2,6-dihydroxyphenyl)octadec-8-en-1-one
CID 10948772
1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
1-[2-dodecanoyl-3-hydroxy-6-[(E)-3-hydroxyprop-1-enyl]phenyl]dodecan-1-one
CID 139828546
3-hydroxy-2-nonanoylbenzenesulfonic acid
CID 140985001
2,3-dihexylbenzene-1,4-diol
CID 69329716
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
CID 44588789
2-dodecyl-4-ethyl-3-propylphenol
CID 66867159
2-heptyl-4-methyl-3-propylphenol
CID 66865859
1-(2,6-dimethylphenyl)nonan-1-one
CID 114026790
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dihydroxy-2-propylphenyl)octadecan-1-one?
The IUPAC name of 1-(3,6-dihydroxy-2-propylphenyl)octadecan-1-one (CID 91727329) is 1-(3,6-dihydroxy-2-propylphenyl)octadecan-1-one.
What is the SMILES notation for 1-(3,6-dihydroxy-2-propylphenyl)octadecan-1-one?
The canonical SMILES for 1-(3,6-dihydroxy-2-propylphenyl)octadecan-1-one is CCCCCCCCCCCCCCCCCC(=O)c1c(O)ccc(O)c1CCC.
What is the InChIKey of 1-(3,6-dihydroxy-2-propylphenyl)octadecan-1-one?
The InChIKey is SJUBHOKMLYUUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(29)27-23(19-4-2)24(28)21-22-26(27)30/h21-22,28,30H,3-20H2,1-2H3.
What are the key properties of 1-(3,6-dihydroxy-2-propylphenyl)octadecan-1-one?
1-(3,6-dihydroxy-2-propylphenyl)octadecan-1-one has a molecular weight of 418.66 g/mol, XLogP of 8.49, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dihydroxy-2-propylphenyl)octadecan-1-one is sourced from PubChem (CID 91727329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).