3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione;naphthalene-1,4-dione

C31H32O5 — CID 129031078

IUPAC3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione;naphthalene-1,4-dione
SMILESCC(C)(C)C1CCC(CC2=C(O)c3ccccc3C(=O)C2=O)CC1.O=C1C=CC(=O)c2ccccc21
InChIInChI=1S/C21H26O3.C10H6O2/c1-21(2,3)14-10-8-13(9-11-14)12-17-18(22)15-6-4-5-7-16(15)19(23)20(17)24;11-9-5-6-10(12)8-4-2-1-3-7(8)9/h4-7,13-14,22H,8-12H2,1-3H3;1-6H
InChIKeyAYXWPTRWFLPPQZ-UHFFFAOYSA-N
MW484.59 g/mol
LogP6.59
Rot. Bonds2

About 3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione;naphthalene-1,4-dione

3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione;naphthalene-1,4-dione (PubChem CID 129031078) has the molecular formula C31H32O5 and a molecular weight of 484.59 g/mol. Its IUPAC name is 3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione;naphthalene-1,4-dione.

Molecular Properties

Compound Name3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione;naphthalene-1,4-dione
PubChem CID129031078
Molecular FormulaC31H32O5
Molecular Weight484.59 g/mol
Exact Mass484.22
IUPAC Name3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione;naphthalene-1,4-dione
SMILESCC(C)(C)C1CCC(CC2=C(O)c3ccccc3C(=O)C2=O)CC1.O=C1C=CC(=O)c2ccccc21
InChIInChI=1S/C21H26O3.C10H6O2/c1-21(2,3)14-10-8-13(9-11-14)12-17-18(22)15-6-4-5-7-16(15)19(23)20(17)24;11-9-5-6-10(12)8-4-2-1-3-7(8)9/h4-7,13-14,22H,8-12H2,1-3H3;1-6H
InChIKeyAYXWPTRWFLPPQZ-UHFFFAOYSA-N
XLogP6.59
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.59
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione;naphthalene-1,4-dione?
The IUPAC name of 3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione;naphthalene-1,4-dione (CID 129031078) is 3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione;naphthalene-1,4-dione.
What is the SMILES notation for 3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione;naphthalene-1,4-dione?
The canonical SMILES for 3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione;naphthalene-1,4-dione is CC(C)(C)C1CCC(CC2=C(O)c3ccccc3C(=O)C2=O)CC1.O=C1C=CC(=O)c2ccccc21.
What is the InChIKey of 3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione;naphthalene-1,4-dione?
The InChIKey is AYXWPTRWFLPPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3.C10H6O2/c1-21(2,3)14-10-8-13(9-11-14)12-17-18(22)15-6-4-5-7-16(15)19(23)20(17)24;11-9-5-6-10(12)8-4-2-1-3-7(8)9/h4-7,13-14,22H,8-12H2,1-3H3;1-6H.
What are the key properties of 3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione;naphthalene-1,4-dione?
3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione;naphthalene-1,4-dione has a molecular weight of 484.59 g/mol, XLogP of 6.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione;naphthalene-1,4-dione is sourced from PubChem (CID 129031078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).