7-(1-hydroxyhexyl)naphthalene-1,2-dione

C16H18O3 — CID 174649774

IUPAC7-(1-hydroxyhexyl)naphthalene-1,2-dione
SMILESCCCCCC(O)c1ccc2c(c1)C(=O)C(=O)C=C2
InChIInChI=1S/C16H18O3/c1-2-3-4-5-14(17)12-7-6-11-8-9-15(18)16(19)13(11)10-12/h6-10,14,17H,2-5H2,1H3
InChIKeySZZYXSMDXIATHM-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.08
Rot. Bonds5

About 7-(1-hydroxyhexyl)naphthalene-1,2-dione

7-(1-hydroxyhexyl)naphthalene-1,2-dione (PubChem CID 174649774) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 7-(1-hydroxyhexyl)naphthalene-1,2-dione.

Molecular Properties

Compound Name7-(1-hydroxyhexyl)naphthalene-1,2-dione
PubChem CID174649774
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name7-(1-hydroxyhexyl)naphthalene-1,2-dione
SMILESCCCCCC(O)c1ccc2c(c1)C(=O)C(=O)C=C2
InChIInChI=1S/C16H18O3/c1-2-3-4-5-14(17)12-7-6-11-8-9-15(18)16(19)13(11)10-12/h6-10,14,17H,2-5H2,1H3
InChIKeySZZYXSMDXIATHM-UHFFFAOYSA-N
XLogP3.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 61089199
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6-(1-hydroxydecyl)-3H-1,3-benzoxazol-2-one
CID 65426000
5-(1-hydroxyhexyl)-1,3-dimethylbenzimidazol-2-one
CID 62300603
1-chloropentane;naphthalene-1,2-dione
CID 174978866
1-(4-chloro-3-methylphenyl)hexan-1-ol
CID 115784456
1-(4-methylsulfonylphenyl)heptan-1-ol
CID 115783500
4-(1-hydroxytridecyl)phenol
CID 57120972
(1R)-1-(4-bromophenyl)hexan-1-ol
CID 57438971
7-(1-hydroxyheptyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 114753375
4-(1-hydroxyhexyl)benzaldehyde
CID 22246899
1-(3-methylsulfonylphenyl)nonan-1-ol
CID 115784026

Frequently Asked Questions

What is the IUPAC name of 7-(1-hydroxyhexyl)naphthalene-1,2-dione?
The IUPAC name of 7-(1-hydroxyhexyl)naphthalene-1,2-dione (CID 174649774) is 7-(1-hydroxyhexyl)naphthalene-1,2-dione.
What is the SMILES notation for 7-(1-hydroxyhexyl)naphthalene-1,2-dione?
The canonical SMILES for 7-(1-hydroxyhexyl)naphthalene-1,2-dione is CCCCCC(O)c1ccc2c(c1)C(=O)C(=O)C=C2.
What is the InChIKey of 7-(1-hydroxyhexyl)naphthalene-1,2-dione?
The InChIKey is SZZYXSMDXIATHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-2-3-4-5-14(17)12-7-6-11-8-9-15(18)16(19)13(11)10-12/h6-10,14,17H,2-5H2,1H3.
What are the key properties of 7-(1-hydroxyhexyl)naphthalene-1,2-dione?
7-(1-hydroxyhexyl)naphthalene-1,2-dione has a molecular weight of 258.32 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-hydroxyhexyl)naphthalene-1,2-dione is sourced from PubChem (CID 174649774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).