1-O-methyl 6-O-[1-(oxiran-2-yl)ethyl] 2-(3,3-dimethylpentyl)-2,5,5-trimethylhexanedioate

C21H38O5 — CID 59975037

IUPAC1-O-methyl 6-O-[1-(oxiran-2-yl)ethyl] 2-(3,3-dimethylpentyl)-2,5,5-trimethylhexanedioate
SMILESCCC(C)(C)CCC(C)(CCC(C)(C)C(=O)OC(C)C1CO1)C(=O)OC
InChIInChI=1S/C21H38O5/c1-9-19(3,4)10-12-21(7,18(23)24-8)13-11-20(5,6)17(22)26-15(2)16-14-25-16/h15-16H,9-14H2,1-8H3
InChIKeyWACHHRPKJZXMDY-UHFFFAOYSA-N
MW370.53 g/mol
LogP4.52
Rot. Bonds11

About 1-O-methyl 6-O-[1-(oxiran-2-yl)ethyl] 2-(3,3-dimethylpentyl)-2,5,5-trimethylhexanedioate

1-O-methyl 6-O-[1-(oxiran-2-yl)ethyl] 2-(3,3-dimethylpentyl)-2,5,5-trimethylhexanedioate (PubChem CID 59975037) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is 1-O-methyl 6-O-[1-(oxiran-2-yl)ethyl] 2-(3,3-dimethylpentyl)-2,5,5-trimethylhexanedioate.

Molecular Properties

Compound Name1-O-methyl 6-O-[1-(oxiran-2-yl)ethyl] 2-(3,3-dimethylpentyl)-2,5,5-trimethylhexanedioate
PubChem CID59975037
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Name1-O-methyl 6-O-[1-(oxiran-2-yl)ethyl] 2-(3,3-dimethylpentyl)-2,5,5-trimethylhexanedioate
SMILESCCC(C)(C)CCC(C)(CCC(C)(C)C(=O)OC(C)C1CO1)C(=O)OC
InChIInChI=1S/C21H38O5/c1-9-19(3,4)10-12-21(7,18(23)24-8)13-11-20(5,6)17(22)26-15(2)16-14-25-16/h15-16H,9-14H2,1-8H3
InChIKeyWACHHRPKJZXMDY-UHFFFAOYSA-N
XLogP4.52
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methane;1-(oxiran-2-yl)ethyl 2,2-dimethylbutanoate
CID 158040827
methyl 3-(1,3-dioxolan-4-yl)-2,2-dimethylbutanoate
CID 67182760
methane;methyl 2,2-dimethylbutanoate
CID 161256043
methyl (2R)-2-ethyl-2,3-dimethylbutanoate
CID 118967887
azane;methyl 5,5-dimethylheptanoate
CID 174428113
(2R)-2-[(1R)-1-methoxyethyl]oxirane
CID 124579088
methyl 2,2-dimethyl-4-(2-methylpiperazin-1-yl)butanoate;hydrochloride
CID 120837084
1-(3,4-dimethoxy-3,4-dimethylcyclohexyl)ethyl 2,2-dimethylbutanoate
CID 164729473
1-(2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)ethyl 2,2-dimethylbutanoate
CID 59566556
6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 90740172
propan-2-yl 2-methyl-2-propylpentanoate
CID 118411405
methane;methyl 2,2-dimethylbutanoate;molecular iodine
CID 158792911

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 6-O-[1-(oxiran-2-yl)ethyl] 2-(3,3-dimethylpentyl)-2,5,5-trimethylhexanedioate?
The IUPAC name of 1-O-methyl 6-O-[1-(oxiran-2-yl)ethyl] 2-(3,3-dimethylpentyl)-2,5,5-trimethylhexanedioate (CID 59975037) is 1-O-methyl 6-O-[1-(oxiran-2-yl)ethyl] 2-(3,3-dimethylpentyl)-2,5,5-trimethylhexanedioate.
What is the SMILES notation for 1-O-methyl 6-O-[1-(oxiran-2-yl)ethyl] 2-(3,3-dimethylpentyl)-2,5,5-trimethylhexanedioate?
The canonical SMILES for 1-O-methyl 6-O-[1-(oxiran-2-yl)ethyl] 2-(3,3-dimethylpentyl)-2,5,5-trimethylhexanedioate is CCC(C)(C)CCC(C)(CCC(C)(C)C(=O)OC(C)C1CO1)C(=O)OC.
What is the InChIKey of 1-O-methyl 6-O-[1-(oxiran-2-yl)ethyl] 2-(3,3-dimethylpentyl)-2,5,5-trimethylhexanedioate?
The InChIKey is WACHHRPKJZXMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O5/c1-9-19(3,4)10-12-21(7,18(23)24-8)13-11-20(5,6)17(22)26-15(2)16-14-25-16/h15-16H,9-14H2,1-8H3.
What are the key properties of 1-O-methyl 6-O-[1-(oxiran-2-yl)ethyl] 2-(3,3-dimethylpentyl)-2,5,5-trimethylhexanedioate?
1-O-methyl 6-O-[1-(oxiran-2-yl)ethyl] 2-(3,3-dimethylpentyl)-2,5,5-trimethylhexanedioate has a molecular weight of 370.53 g/mol, XLogP of 4.52, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 6-O-[1-(oxiran-2-yl)ethyl] 2-(3,3-dimethylpentyl)-2,5,5-trimethylhexanedioate is sourced from PubChem (CID 59975037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).