butan-2-yloxymethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyloxymethyl heptanoate;(3,3-dimethyl-4-oxopentyl) 2,2-dimethylbutanoate;2-methylpropoxymethyl 2,2-dimethylbutanoate;6-oxoheptoxymethyl 2,2-dimethylbutanoate

C63H120O17 — CID 160885649

IUPACbutan-2-yloxymethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyloxymethyl heptanoate;(3,3-dimethyl-4-oxopentyl) 2,2-dimethylbutanoate;2-methylpropoxymethyl 2,2-dimethylbutanoate;6-oxoheptoxymethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCC(C)(C)C(C)=O.CCC(C)(C)C(=O)OCOCC(C)C.CCC(C)(C)C(=O)OCOCCCCCC(C)=O.CCC(C)OCOC(=O)C(C)(C)CC.CCCCCCC(=O)OCOC(=O)C(C)(C)CC
InChIInChI=1S/2C14H26O4.C13H24O3.2C11H22O3/c1-5-14(3,4)13(16)18-11-17-10-8-6-7-9-12(2)15;1-5-7-8-9-10-12(15)17-11-18-13(16)14(3,4)6-2;1-7-12(3,4)11(15)16-9-8-13(5,6)10(2)14;1-6-11(4,5)10(12)14-8-13-7-9(2)3;1-6-9(3)13-8-14-10(12)11(4,5)7-2/h2*5-11H2,1-4H3;7-9H2,1-6H3;2*9H,6-8H2,1-5H3
InChIKeySNPCTMOJFUOFRS-UHFFFAOYSA-N
MW1149.64 g/mol
LogP14.83
Rot. Bonds37

About butan-2-yloxymethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyloxymethyl heptanoate;(3,3-dimethyl-4-oxopentyl) 2,2-dimethylbutanoate;2-methylpropoxymethyl 2,2-dimethylbutanoate;6-oxoheptoxymethyl 2,2-dimethylbutanoate

butan-2-yloxymethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyloxymethyl heptanoate;(3,3-dimethyl-4-oxopentyl) 2,2-dimethylbutanoate;2-methylpropoxymethyl 2,2-dimethylbutanoate;6-oxoheptoxymethyl 2,2-dimethylbutanoate (PubChem CID 160885649) has the molecular formula C63H120O17 and a molecular weight of 1149.64 g/mol. Its IUPAC name is butan-2-yloxymethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyloxymethyl heptanoate;(3,3-dimethyl-4-oxopentyl) 2,2-dimethylbutanoate;2-methylpropoxymethyl 2,2-dimethylbutanoate;6-oxoheptoxymethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebutan-2-yloxymethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyloxymethyl heptanoate;(3,3-dimethyl-4-oxopentyl) 2,2-dimethylbutanoate;2-methylpropoxymethyl 2,2-dimethylbutanoate;6-oxoheptoxymethyl 2,2-dimethylbutanoate
PubChem CID160885649
Molecular FormulaC63H120O17
Molecular Weight1149.64 g/mol
Exact Mass1148.85
IUPAC Namebutan-2-yloxymethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyloxymethyl heptanoate;(3,3-dimethyl-4-oxopentyl) 2,2-dimethylbutanoate;2-methylpropoxymethyl 2,2-dimethylbutanoate;6-oxoheptoxymethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCC(C)(C)C(C)=O.CCC(C)(C)C(=O)OCOCC(C)C.CCC(C)(C)C(=O)OCOCCCCCC(C)=O.CCC(C)OCOC(=O)C(C)(C)CC.CCCCCCC(=O)OCOC(=O)C(C)(C)CC
InChIInChI=1S/2C14H26O4.C13H24O3.2C11H22O3/c1-5-14(3,4)13(16)18-11-17-10-8-6-7-9-12(2)15;1-5-7-8-9-10-12(15)17-11-18-13(16)14(3,4)6-2;1-7-12(3,4)11(15)16-9-8-13(5,6)10(2)14;1-6-11(4,5)10(12)14-8-13-7-9(2)3;1-6-9(3)13-8-14-10(12)11(4,5)7-2/h2*5-11H2,1-4H3;7-9H2,1-6H3;2*9H,6-8H2,1-5H3
InChIKeySNPCTMOJFUOFRS-UHFFFAOYSA-N
XLogP14.83
TPSA219.63 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds37
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.64
LogP ≤ 514.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze butan-2-yloxymethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyloxymethyl heptanoate;(3,3-dimethyl-4-oxopentyl) 2,2-dimethylbutanoate;2-methylpropoxymethyl 2,2-dimethylbutanoate;6-oxoheptoxymethyl 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylpropoxymethyl 2,2-dimethylbutanoate
CID 59445769
1-O-(1-methoxypropan-2-yloxymethyl) 8-O-(1-octadecoxypropan-2-yloxymethyl) octanedioate
CID 23549566
bis(hexoxymethyl) octanedioate
CID 174461943
7-(2-methylpropoxy)heptan-2-one
CID 170366767
tridecyl 2,2-dimethylbutanoate
CID 59651442
dipentyl 2,2-dimethylhexadecanedioate
CID 89463288
2-tetradecoxypropyl tetradecanoate
CID 170841381
9-oxodecyl octanoate
CID 166041748
4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
nonyl 4-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]butanoate
CID 121469477
pentyl 2,2-dimethylbutanoate
CID 59940538
2-methylpropyl 4-(2-octoxyethoxy)butanoate
CID 121470140

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxymethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyloxymethyl heptanoate;(3,3-dimethyl-4-oxopentyl) 2,2-dimethylbutanoate;2-methylpropoxymethyl 2,2-dimethylbutanoate;6-oxoheptoxymethyl 2,2-dimethylbutanoate?
The IUPAC name of butan-2-yloxymethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyloxymethyl heptanoate;(3,3-dimethyl-4-oxopentyl) 2,2-dimethylbutanoate;2-methylpropoxymethyl 2,2-dimethylbutanoate;6-oxoheptoxymethyl 2,2-dimethylbutanoate (CID 160885649) is butan-2-yloxymethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyloxymethyl heptanoate;(3,3-dimethyl-4-oxopentyl) 2,2-dimethylbutanoate;2-methylpropoxymethyl 2,2-dimethylbutanoate;6-oxoheptoxymethyl 2,2-dimethylbutanoate.
What is the SMILES notation for butan-2-yloxymethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyloxymethyl heptanoate;(3,3-dimethyl-4-oxopentyl) 2,2-dimethylbutanoate;2-methylpropoxymethyl 2,2-dimethylbutanoate;6-oxoheptoxymethyl 2,2-dimethylbutanoate?
The canonical SMILES for butan-2-yloxymethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyloxymethyl heptanoate;(3,3-dimethyl-4-oxopentyl) 2,2-dimethylbutanoate;2-methylpropoxymethyl 2,2-dimethylbutanoate;6-oxoheptoxymethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCC(C)(C)C(C)=O.CCC(C)(C)C(=O)OCOCC(C)C.CCC(C)(C)C(=O)OCOCCCCCC(C)=O.CCC(C)OCOC(=O)C(C)(C)CC.CCCCCCC(=O)OCOC(=O)C(C)(C)CC.
What is the InChIKey of butan-2-yloxymethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyloxymethyl heptanoate;(3,3-dimethyl-4-oxopentyl) 2,2-dimethylbutanoate;2-methylpropoxymethyl 2,2-dimethylbutanoate;6-oxoheptoxymethyl 2,2-dimethylbutanoate?
The InChIKey is SNPCTMOJFUOFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H26O4.C13H24O3.2C11H22O3/c1-5-14(3,4)13(16)18-11-17-10-8-6-7-9-12(2)15;1-5-7-8-9-10-12(15)17-11-18-13(16)14(3,4)6-2;1-7-12(3,4)11(15)16-9-8-13(5,6)10(2)14;1-6-11(4,5)10(12)14-8-13-7-9(2)3;1-6-9(3)13-8-14-10(12)11(4,5)7-2/h2*5-11H2,1-4H3;7-9H2,1-6H3;2*9H,6-8H2,1-5H3.
What are the key properties of butan-2-yloxymethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyloxymethyl heptanoate;(3,3-dimethyl-4-oxopentyl) 2,2-dimethylbutanoate;2-methylpropoxymethyl 2,2-dimethylbutanoate;6-oxoheptoxymethyl 2,2-dimethylbutanoate?
butan-2-yloxymethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyloxymethyl heptanoate;(3,3-dimethyl-4-oxopentyl) 2,2-dimethylbutanoate;2-methylpropoxymethyl 2,2-dimethylbutanoate;6-oxoheptoxymethyl 2,2-dimethylbutanoate has a molecular weight of 1149.64 g/mol, XLogP of 14.83, 37 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxymethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyloxymethyl heptanoate;(3,3-dimethyl-4-oxopentyl) 2,2-dimethylbutanoate;2-methylpropoxymethyl 2,2-dimethylbutanoate;6-oxoheptoxymethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 160885649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).