[7-methyl-8-(4-methylpent-4-enyl)-1,4-dioxo-3-propan-2-ylnaphthalen-2-yl] acetate

C22H26O4 — CID 102066549

IUPAC[7-methyl-8-(4-methylpent-4-enyl)-1,4-dioxo-3-propan-2-ylnaphthalen-2-yl] acetate
SMILESC=C(C)CCCc1c(C)ccc2c1C(=O)C(OC(C)=O)=C(C(C)C)C2=O
InChIInChI=1S/C22H26O4/c1-12(2)8-7-9-16-14(5)10-11-17-19(16)21(25)22(26-15(6)23)18(13(3)4)20(17)24/h10-11,13H,1,7-9H2,2-6H3
InChIKeyMCXIDKIJSQDYCT-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.75
Rot. Bonds6

About [7-methyl-8-(4-methylpent-4-enyl)-1,4-dioxo-3-propan-2-ylnaphthalen-2-yl] acetate

[7-methyl-8-(4-methylpent-4-enyl)-1,4-dioxo-3-propan-2-ylnaphthalen-2-yl] acetate (PubChem CID 102066549) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is [7-methyl-8-(4-methylpent-4-enyl)-1,4-dioxo-3-propan-2-ylnaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[7-methyl-8-(4-methylpent-4-enyl)-1,4-dioxo-3-propan-2-ylnaphthalen-2-yl] acetate
PubChem CID102066549
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name[7-methyl-8-(4-methylpent-4-enyl)-1,4-dioxo-3-propan-2-ylnaphthalen-2-yl] acetate
SMILESC=C(C)CCCc1c(C)ccc2c1C(=O)C(OC(C)=O)=C(C(C)C)C2=O
InChIInChI=1S/C22H26O4/c1-12(2)8-7-9-16-14(5)10-11-17-19(16)21(25)22(26-15(6)23)18(13(3)4)20(17)24/h10-11,13H,1,7-9H2,2-6H3
InChIKeyMCXIDKIJSQDYCT-UHFFFAOYSA-N
XLogP4.75
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-methyl-8-(4-methylpent-4-enyl)-1,4-dioxo-3-propan-2-ylnaphthalen-2-yl] acetate?
The IUPAC name of [7-methyl-8-(4-methylpent-4-enyl)-1,4-dioxo-3-propan-2-ylnaphthalen-2-yl] acetate (CID 102066549) is [7-methyl-8-(4-methylpent-4-enyl)-1,4-dioxo-3-propan-2-ylnaphthalen-2-yl] acetate.
What is the SMILES notation for [7-methyl-8-(4-methylpent-4-enyl)-1,4-dioxo-3-propan-2-ylnaphthalen-2-yl] acetate?
The canonical SMILES for [7-methyl-8-(4-methylpent-4-enyl)-1,4-dioxo-3-propan-2-ylnaphthalen-2-yl] acetate is C=C(C)CCCc1c(C)ccc2c1C(=O)C(OC(C)=O)=C(C(C)C)C2=O.
What is the InChIKey of [7-methyl-8-(4-methylpent-4-enyl)-1,4-dioxo-3-propan-2-ylnaphthalen-2-yl] acetate?
The InChIKey is MCXIDKIJSQDYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-12(2)8-7-9-16-14(5)10-11-17-19(16)21(25)22(26-15(6)23)18(13(3)4)20(17)24/h10-11,13H,1,7-9H2,2-6H3.
What are the key properties of [7-methyl-8-(4-methylpent-4-enyl)-1,4-dioxo-3-propan-2-ylnaphthalen-2-yl] acetate?
[7-methyl-8-(4-methylpent-4-enyl)-1,4-dioxo-3-propan-2-ylnaphthalen-2-yl] acetate has a molecular weight of 354.45 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methyl-8-(4-methylpent-4-enyl)-1,4-dioxo-3-propan-2-ylnaphthalen-2-yl] acetate is sourced from PubChem (CID 102066549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).