3-methylbutyl propanoate;(4-methyl-2-propanoyloxypentyl) propanoate

C20H38O6 — CID 162076358

IUPAC3-methylbutyl propanoate;(4-methyl-2-propanoyloxypentyl) propanoate
SMILESCCC(=O)OCC(CC(C)C)OC(=O)CC.CCC(=O)OCCC(C)C
InChIInChI=1S/C12H22O4.C8H16O2/c1-5-11(13)15-8-10(7-9(3)4)16-12(14)6-2;1-4-8(9)10-6-5-7(2)3/h9-10H,5-8H2,1-4H3;7H,4-6H2,1-3H3
InChIKeyZBTHKTUFMOJGMN-UHFFFAOYSA-N
MW374.52 g/mol
LogP4.29
Rot. Bonds11

About 3-methylbutyl propanoate;(4-methyl-2-propanoyloxypentyl) propanoate

3-methylbutyl propanoate;(4-methyl-2-propanoyloxypentyl) propanoate (PubChem CID 162076358) has the molecular formula C20H38O6 and a molecular weight of 374.52 g/mol. Its IUPAC name is 3-methylbutyl propanoate;(4-methyl-2-propanoyloxypentyl) propanoate.

Molecular Properties

Compound Name3-methylbutyl propanoate;(4-methyl-2-propanoyloxypentyl) propanoate
PubChem CID162076358
Molecular FormulaC20H38O6
Molecular Weight374.52 g/mol
Exact Mass374.27
IUPAC Name3-methylbutyl propanoate;(4-methyl-2-propanoyloxypentyl) propanoate
SMILESCCC(=O)OCC(CC(C)C)OC(=O)CC.CCC(=O)OCCC(C)C
InChIInChI=1S/C12H22O4.C8H16O2/c1-5-11(13)15-8-10(7-9(3)4)16-12(14)6-2;1-4-8(9)10-6-5-7(2)3/h9-10H,5-8H2,1-4H3;7H,4-6H2,1-3H3
InChIKeyZBTHKTUFMOJGMN-UHFFFAOYSA-N
XLogP4.29
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-methylbutyl propanoate;(4-methyl-2-propanoyloxypentyl) propanoate 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-methylpropyl 3,4-di(propanoyloxy)butanoate
CID 139957342
(4-hydroxy-2-propanoyloxybutyl) propanoate
CID 54419057
2,3-di(propanoyloxy)propyl 2-methylpropanoate
CID 121433991
(E)-4-[(3R)-3,4-di(propanoyloxy)butoxy]-4-oxobut-2-enoic acid
CID 162351983
methyl 3,4-di(propanoyloxy)butanoate
CID 139957469
bis(3-methylbutyl) 2-hydroxybutanedioate
CID 10308226
1,3-diacetyloxypropan-2-yl propanoate
CID 90139803
[(3R)-3-fluorobutyl] propanoate
CID 163735225
1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate
CID 158582642
[(3S)-3-methoxybutyl] propanoate
CID 102330926
3-carbonochloridoyloxybutyl propanoate
CID 154944662
(4-acetyloxy-1-methoxypentan-2-yl) propanoate
CID 173082808

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl propanoate;(4-methyl-2-propanoyloxypentyl) propanoate?
The IUPAC name of 3-methylbutyl propanoate;(4-methyl-2-propanoyloxypentyl) propanoate (CID 162076358) is 3-methylbutyl propanoate;(4-methyl-2-propanoyloxypentyl) propanoate.
What is the SMILES notation for 3-methylbutyl propanoate;(4-methyl-2-propanoyloxypentyl) propanoate?
The canonical SMILES for 3-methylbutyl propanoate;(4-methyl-2-propanoyloxypentyl) propanoate is CCC(=O)OCC(CC(C)C)OC(=O)CC.CCC(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl propanoate;(4-methyl-2-propanoyloxypentyl) propanoate?
The InChIKey is ZBTHKTUFMOJGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4.C8H16O2/c1-5-11(13)15-8-10(7-9(3)4)16-12(14)6-2;1-4-8(9)10-6-5-7(2)3/h9-10H,5-8H2,1-4H3;7H,4-6H2,1-3H3.
What are the key properties of 3-methylbutyl propanoate;(4-methyl-2-propanoyloxypentyl) propanoate?
3-methylbutyl propanoate;(4-methyl-2-propanoyloxypentyl) propanoate has a molecular weight of 374.52 g/mol, XLogP of 4.29, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl propanoate;(4-methyl-2-propanoyloxypentyl) propanoate is sourced from PubChem (CID 162076358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).