Propan-2-yl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate

C18H26O4 — CID 167147145

IUPACpropan-2-yl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate
SMILESCC1=C(C(=O)C(=C(C1=O)C)CCCCCC(=O)OC(C)C)C
InChIInChI=1S/C18H26O4/c1-11(2)22-16(19)10-8-6-7-9-15-14(5)17(20)12(3)13(4)18(15)21/h11H,6-10H2,1-5H3
InChIKeyVOZHJLNMWJWYPY-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.50
Rot. Bonds8

About Propan-2-yl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate

Propan-2-yl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate (PubChem CID 167147145) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is propan-2-yl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate.

Molecular Properties

Compound NamePropan-2-yl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate
PubChem CID167147145
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namepropan-2-yl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate
SMILESCC1=C(C(=O)C(=C(C1=O)C)CCCCCC(=O)OC(C)C)C
InChIInChI=1S/C18H26O4/c1-11(2)22-16(19)10-8-6-7-9-15-14(5)17(20)12(3)13(4)18(15)21/h11H,6-10H2,1-5H3
InChIKeyVOZHJLNMWJWYPY-UHFFFAOYSA-N
XLogP3.50
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity535

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-Cyclopentene-1-acetic acid, 3-oxo-2-pentyl-, methyl ester
CID 90634
7-(2,4,5-Trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
CID 12906151
(4-Methoxy-2-methyl-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl) acetate
CID 5319396
(4-Methoxy-5-methyl-3,6-dioxo-2-tridecylcyclohexa-1,4-dien-1-yl) acetate
CID 5321663
Ethyl 5-oxocyclopent-1-ene-1-heptanoate
CID 15573491
[(2S)-11-(3,5-diethyl-6-methoxy-4-oxopyran-2-yl)undecan-2-yl] acetate
CID 162933652
[(2S)-11-(5-ethyl-6-methoxy-3-methyl-4-oxopyran-2-yl)undecan-2-yl] acetate
CID 162937802
Ethyl 2-(3-oxocyclohexen-1-yl)acetate
CID 12372536
Ethyl 4-(3-oxocyclopenten-1-yl)butanoate
CID 86175856
Methyl 3-(2-methyl-6-oxocyclohexen-1-yl)propanoate
CID 21401782
Ethyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate
CID 21428472
3-butyl-4-hexyl-2-methyl-2H-furan-5-one
CID 139240510

Frequently Asked Questions

What is the IUPAC name of Propan-2-yl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate?
The IUPAC name of Propan-2-yl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate (CID 167147145) is propan-2-yl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate.
What is the SMILES notation for Propan-2-yl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate?
The canonical SMILES for Propan-2-yl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate is CC1=C(C(=O)C(=C(C1=O)C)CCCCCC(=O)OC(C)C)C.
What is the InChIKey of Propan-2-yl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate?
The InChIKey is VOZHJLNMWJWYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-11(2)22-16(19)10-8-6-7-9-15-14(5)17(20)12(3)13(4)18(15)21/h11H,6-10H2,1-5H3.
What are the key properties of Propan-2-yl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate?
Propan-2-yl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate has a molecular weight of 306.40 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Propan-2-yl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate is sourced from PubChem (CID 167147145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).