2-(15-hydroxypentadecyl)naphthalene-1,4-dione

C25H36O3 — CID 14907543

IUPAC2-(15-hydroxypentadecyl)naphthalene-1,4-dione
SMILESO=C1C=C(CCCCCCCCCCCCCCCO)C(=O)c2ccccc21
InChIInChI=1S/C25H36O3/c26-19-15-11-9-7-5-3-1-2-4-6-8-10-12-16-21-20-24(27)22-17-13-14-18-23(22)25(21)28/h13-14,17-18,20,26H,1-12,15-16,19H2
InChIKeySFJNSAREKFJZJB-UHFFFAOYSA-N
MW384.56 g/mol
LogP6.45
Rot. Bonds15

About 2-(15-hydroxypentadecyl)naphthalene-1,4-dione

2-(15-hydroxypentadecyl)naphthalene-1,4-dione (PubChem CID 14907543) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is 2-(15-hydroxypentadecyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(15-hydroxypentadecyl)naphthalene-1,4-dione
PubChem CID14907543
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name2-(15-hydroxypentadecyl)naphthalene-1,4-dione
SMILESO=C1C=C(CCCCCCCCCCCCCCCO)C(=O)c2ccccc21
InChIInChI=1S/C25H36O3/c26-19-15-11-9-7-5-3-1-2-4-6-8-10-12-16-21-20-24(27)22-17-13-14-18-23(22)25(21)28/h13-14,17-18,20,26H,1-12,15-16,19H2
InChIKeySFJNSAREKFJZJB-UHFFFAOYSA-N
XLogP6.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-heptylnaphthalene-1,4-dione
CID 3016258
2-hexylnaphthalene-1,4-dione
CID 14200725
5-(1,4-dioxonaphthalen-2-yl)pentane-1-sulfonyl chloride
CID 134558903
2-(10-hydroxydecylamino)naphthalene-1,4-dione
CID 71295511
2-[3-[2-(2-methoxyethoxy)ethoxy]propyl]naphthalene-1,4-dione
CID 159661269
2-dec-3-ynylnaphthalene-1,4-dione
CID 165064818
2-[2-(chloromethylsulfanyl)ethyl]naphthalene-1,4-dione
CID 139943427
N-[2-(1,4-dioxonaphthalen-2-yl)ethyl]-2,2,2-trifluoroacetamide
CID 102308505
2-[2-(3-chlorophenyl)ethyl]naphthalene-1,4-dione
CID 147060272
2-(2-oxo-3-phenylpropyl)naphthalene-1,4-dione
CID 146979645
11-(4-hydroxybutyl)-14-oxatetracyclo[6.5.1.02,7.09,13]tetradeca-1(13),2,4,6,8,11-hexaen-10-one
CID 142668503
ethanol;2-methylnaphthalene-1,4-dione
CID 175255751

Frequently Asked Questions

What is the IUPAC name of 2-(15-hydroxypentadecyl)naphthalene-1,4-dione?
The IUPAC name of 2-(15-hydroxypentadecyl)naphthalene-1,4-dione (CID 14907543) is 2-(15-hydroxypentadecyl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(15-hydroxypentadecyl)naphthalene-1,4-dione?
The canonical SMILES for 2-(15-hydroxypentadecyl)naphthalene-1,4-dione is O=C1C=C(CCCCCCCCCCCCCCCO)C(=O)c2ccccc21.
What is the InChIKey of 2-(15-hydroxypentadecyl)naphthalene-1,4-dione?
The InChIKey is SFJNSAREKFJZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O3/c26-19-15-11-9-7-5-3-1-2-4-6-8-10-12-16-21-20-24(27)22-17-13-14-18-23(22)25(21)28/h13-14,17-18,20,26H,1-12,15-16,19H2.
What are the key properties of 2-(15-hydroxypentadecyl)naphthalene-1,4-dione?
2-(15-hydroxypentadecyl)naphthalene-1,4-dione has a molecular weight of 384.56 g/mol, XLogP of 6.45, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(15-hydroxypentadecyl)naphthalene-1,4-dione is sourced from PubChem (CID 14907543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).