2-[4-(hydroxymethyl)cyclohexyl]-3-methylnaphthalene-1,4-dione

C18H20O3 — CID 10636798

IUPAC2-[4-(hydroxymethyl)cyclohexyl]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(C2CCC(CO)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H20O3/c1-11-16(13-8-6-12(10-19)7-9-13)18(21)15-5-3-2-4-14(15)17(11)20/h2-5,12-13,19H,6-10H2,1H3
InChIKeyHEYWZVXESCDCJL-UHFFFAOYSA-N
MW284.35 g/mol
LogP3.18
Rot. Bonds2

About 2-[4-(hydroxymethyl)cyclohexyl]-3-methylnaphthalene-1,4-dione

2-[4-(hydroxymethyl)cyclohexyl]-3-methylnaphthalene-1,4-dione (PubChem CID 10636798) has the molecular formula C18H20O3 and a molecular weight of 284.35 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)cyclohexyl]-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)cyclohexyl]-3-methylnaphthalene-1,4-dione
PubChem CID10636798
Molecular FormulaC18H20O3
Molecular Weight284.35 g/mol
Exact Mass284.14
IUPAC Name2-[4-(hydroxymethyl)cyclohexyl]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(C2CCC(CO)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H20O3/c1-11-16(13-8-6-12(10-19)7-9-13)18(21)15-5-3-2-4-14(15)17(11)20/h2-5,12-13,19H,6-10H2,1H3
InChIKeyHEYWZVXESCDCJL-UHFFFAOYSA-N
XLogP3.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzofuran-1,3-dione;[4-(hydroxymethyl)cyclohexyl]methanol
CID 160834828
2-cyclooctyl-3-phenylnaphthalene-1,4-dione
CID 142748986
2-(4-tert-butylcyclohexyl)-3-chloronaphthalene-1,4-dione;ethane
CID 143871807
2-methyl-3-propylinden-1-one
CID 10465047
N-(1-cyclopentyl-3-oxoinden-2-yl)acetamide
CID 54402315
CID 89078504
CID 89078504
anthracene-9,10-dione;propane-1,2-diol
CID 174585361
(3-methyl-1,4-dioxonaphthalen-2-yl)boronic acid
CID 25197329
5-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione
CID 171422461
anthracene-9,10-dione;propane
CID 162068050
2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenol
CID 81241911
2-chloro-3-[3-(3-chloro-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione
CID 139785662

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)cyclohexyl]-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-[4-(hydroxymethyl)cyclohexyl]-3-methylnaphthalene-1,4-dione (CID 10636798) is 2-[4-(hydroxymethyl)cyclohexyl]-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-[4-(hydroxymethyl)cyclohexyl]-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-[4-(hydroxymethyl)cyclohexyl]-3-methylnaphthalene-1,4-dione is CC1=C(C2CCC(CO)CC2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-(hydroxymethyl)cyclohexyl]-3-methylnaphthalene-1,4-dione?
The InChIKey is HEYWZVXESCDCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-11-16(13-8-6-12(10-19)7-9-13)18(21)15-5-3-2-4-14(15)17(11)20/h2-5,12-13,19H,6-10H2,1H3.
What are the key properties of 2-[4-(hydroxymethyl)cyclohexyl]-3-methylnaphthalene-1,4-dione?
2-[4-(hydroxymethyl)cyclohexyl]-3-methylnaphthalene-1,4-dione has a molecular weight of 284.35 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)cyclohexyl]-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 10636798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).