[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 6-methylheptanoate

C24H30O6 — CID 10387091

IUPAC[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 6-methylheptanoate
SMILESCC(C)=CCC(OC(=O)CCCCC(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C24H30O6/c1-14(2)7-5-6-8-21(28)30-20(12-9-15(3)4)16-13-19(27)22-17(25)10-11-18(26)23(22)24(16)29/h9-11,13-14,20,25-26H,5-8,12H2,1-4H3
InChIKeyDJRBQYQOLYGEOI-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.89
Rot. Bonds9

About [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 6-methylheptanoate

[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 6-methylheptanoate (PubChem CID 10387091) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 6-methylheptanoate.

Molecular Properties

Compound Name[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 6-methylheptanoate
PubChem CID10387091
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 6-methylheptanoate
SMILESCC(C)=CCC(OC(=O)CCCCC(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C24H30O6/c1-14(2)7-5-6-8-21(28)30-20(12-9-15(3)4)16-13-19(27)22-17(25)10-11-18(26)23(22)24(16)29/h9-11,13-14,20,25-26H,5-8,12H2,1-4H3
InChIKeyDJRBQYQOLYGEOI-UHFFFAOYSA-N
XLogP4.89
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 6-methylheptanoate?
The IUPAC name of [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 6-methylheptanoate (CID 10387091) is [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 6-methylheptanoate.
What is the SMILES notation for [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 6-methylheptanoate?
The canonical SMILES for [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 6-methylheptanoate is CC(C)=CCC(OC(=O)CCCCC(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O.
What is the InChIKey of [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 6-methylheptanoate?
The InChIKey is DJRBQYQOLYGEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O6/c1-14(2)7-5-6-8-21(28)30-20(12-9-15(3)4)16-13-19(27)22-17(25)10-11-18(26)23(22)24(16)29/h9-11,13-14,20,25-26H,5-8,12H2,1-4H3.
What are the key properties of [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 6-methylheptanoate?
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 6-methylheptanoate has a molecular weight of 414.50 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 6-methylheptanoate is sourced from PubChem (CID 10387091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).