ethane;2-(3,4,4,8,9,9-hexamethyldecyl)-3-methylnaphthalene-1,4-dione

C31H52O2 — CID 142867631

IUPACethane;2-(3,4,4,8,9,9-hexamethyldecyl)-3-methylnaphthalene-1,4-dione
SMILESCC.CC.CC1=C(CCC(C)C(C)(C)CCCC(C)C(C)(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H40O2.2C2H6/c1-18(26(4,5)6)12-11-17-27(7,8)19(2)15-16-21-20(3)24(28)22-13-9-10-14-23(22)25(21)29;2*1-2/h9-10,13-14,18-19H,11-12,15-17H2,1-8H3;2*1-2H3
InChIKeyOLASLUZAPKEGAU-UHFFFAOYSA-N
MW456.76 g/mol
LogP9.73
Rot. Bonds8

About ethane;2-(3,4,4,8,9,9-hexamethyldecyl)-3-methylnaphthalene-1,4-dione

ethane;2-(3,4,4,8,9,9-hexamethyldecyl)-3-methylnaphthalene-1,4-dione (PubChem CID 142867631) has the molecular formula C31H52O2 and a molecular weight of 456.76 g/mol. Its IUPAC name is ethane;2-(3,4,4,8,9,9-hexamethyldecyl)-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Nameethane;2-(3,4,4,8,9,9-hexamethyldecyl)-3-methylnaphthalene-1,4-dione
PubChem CID142867631
Molecular FormulaC31H52O2
Molecular Weight456.76 g/mol
Exact Mass456.40
IUPAC Nameethane;2-(3,4,4,8,9,9-hexamethyldecyl)-3-methylnaphthalene-1,4-dione
SMILESCC.CC.CC1=C(CCC(C)C(C)(C)CCCC(C)C(C)(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H40O2.2C2H6/c1-18(26(4,5)6)12-11-17-27(7,8)19(2)15-16-21-20(3)24(28)22-13-9-10-14-23(22)25(21)29;2*1-2/h9-10,13-14,18-19H,11-12,15-17H2,1-8H3;2*1-2H3
InChIKeyOLASLUZAPKEGAU-UHFFFAOYSA-N
XLogP9.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(3,4,4,8,9,9-hexamethyldecyl)-3-methylnaphthalene-1,4-dione?
The IUPAC name of ethane;2-(3,4,4,8,9,9-hexamethyldecyl)-3-methylnaphthalene-1,4-dione (CID 142867631) is ethane;2-(3,4,4,8,9,9-hexamethyldecyl)-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for ethane;2-(3,4,4,8,9,9-hexamethyldecyl)-3-methylnaphthalene-1,4-dione?
The canonical SMILES for ethane;2-(3,4,4,8,9,9-hexamethyldecyl)-3-methylnaphthalene-1,4-dione is CC.CC.CC1=C(CCC(C)C(C)(C)CCCC(C)C(C)(C)C)C(=O)c2ccccc2C1=O.
What is the InChIKey of ethane;2-(3,4,4,8,9,9-hexamethyldecyl)-3-methylnaphthalene-1,4-dione?
The InChIKey is OLASLUZAPKEGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O2.2C2H6/c1-18(26(4,5)6)12-11-17-27(7,8)19(2)15-16-21-20(3)24(28)22-13-9-10-14-23(22)25(21)29;2*1-2/h9-10,13-14,18-19H,11-12,15-17H2,1-8H3;2*1-2H3.
What are the key properties of ethane;2-(3,4,4,8,9,9-hexamethyldecyl)-3-methylnaphthalene-1,4-dione?
ethane;2-(3,4,4,8,9,9-hexamethyldecyl)-3-methylnaphthalene-1,4-dione has a molecular weight of 456.76 g/mol, XLogP of 9.73, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(3,4,4,8,9,9-hexamethyldecyl)-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 142867631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).