(5R,8R)-2,5-dimethyl-8-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione;methane

C20H30O2 — CID 165025307

IUPAC(5R,8R)-2,5-dimethyl-8-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione;methane
SMILESC.CC(C)=CCCC[C@@H]1CC[C@@H](C)C2=C1C(=O)C(C)=CC2=O
InChIInChI=1S/C19H26O2.CH4/c1-12(2)7-5-6-8-15-10-9-13(3)17-16(20)11-14(4)19(21)18(15)17;/h7,11,13,15H,5-6,8-10H2,1-4H3;1H4/t13-,15-;/m1./s1
InChIKeyLUEYHVBYOQIQKJ-SWYZXDRTSA-N
MW302.46 g/mol
LogP5.20
Rot. Bonds4

About (5R,8R)-2,5-dimethyl-8-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione;methane

(5R,8R)-2,5-dimethyl-8-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione;methane (PubChem CID 165025307) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (5R,8R)-2,5-dimethyl-8-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione;methane.

Molecular Properties

Compound Name(5R,8R)-2,5-dimethyl-8-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione;methane
PubChem CID165025307
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(5R,8R)-2,5-dimethyl-8-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione;methane
SMILESC.CC(C)=CCCC[C@@H]1CC[C@@H](C)C2=C1C(=O)C(C)=CC2=O
InChIInChI=1S/C19H26O2.CH4/c1-12(2)7-5-6-8-15-10-9-13(3)17-16(20)11-14(4)19(21)18(15)17;/h7,11,13,15H,5-6,8-10H2,1-4H3;1H4/t13-,15-;/m1./s1
InChIKeyLUEYHVBYOQIQKJ-SWYZXDRTSA-N
XLogP5.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,8R)-2,5-dimethyl-8-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione;methane?
The IUPAC name of (5R,8R)-2,5-dimethyl-8-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione;methane (CID 165025307) is (5R,8R)-2,5-dimethyl-8-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione;methane.
What is the SMILES notation for (5R,8R)-2,5-dimethyl-8-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione;methane?
The canonical SMILES for (5R,8R)-2,5-dimethyl-8-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione;methane is C.CC(C)=CCCC[C@@H]1CC[C@@H](C)C2=C1C(=O)C(C)=CC2=O.
What is the InChIKey of (5R,8R)-2,5-dimethyl-8-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione;methane?
The InChIKey is LUEYHVBYOQIQKJ-SWYZXDRTSA-N. The full InChI is InChI=1S/C19H26O2.CH4/c1-12(2)7-5-6-8-15-10-9-13(3)17-16(20)11-14(4)19(21)18(15)17;/h7,11,13,15H,5-6,8-10H2,1-4H3;1H4/t13-,15-;/m1./s1.
What are the key properties of (5R,8R)-2,5-dimethyl-8-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione;methane?
(5R,8R)-2,5-dimethyl-8-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione;methane has a molecular weight of 302.46 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R)-2,5-dimethyl-8-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalene-1,4-dione;methane is sourced from PubChem (CID 165025307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).