propan-2-yl 3-ethyl-2,2-dimethyl-3-(2-methylpropyl)heptanoate

C18H36O2 — CID 174413774

IUPACpropan-2-yl 3-ethyl-2,2-dimethyl-3-(2-methylpropyl)heptanoate
SMILESCCCCC(CC)(CC(C)C)C(C)(C)C(=O)OC(C)C
InChIInChI=1S/C18H36O2/c1-9-11-12-18(10-2,13-14(3)4)17(7,8)16(19)20-15(5)6/h14-15H,9-13H2,1-8H3
InChIKeyLXXXQBLHHQPCEK-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.60
Rot. Bonds9

About propan-2-yl 3-ethyl-2,2-dimethyl-3-(2-methylpropyl)heptanoate

propan-2-yl 3-ethyl-2,2-dimethyl-3-(2-methylpropyl)heptanoate (PubChem CID 174413774) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is propan-2-yl 3-ethyl-2,2-dimethyl-3-(2-methylpropyl)heptanoate.

Molecular Properties

Compound Namepropan-2-yl 3-ethyl-2,2-dimethyl-3-(2-methylpropyl)heptanoate
PubChem CID174413774
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Namepropan-2-yl 3-ethyl-2,2-dimethyl-3-(2-methylpropyl)heptanoate
SMILESCCCCC(CC)(CC(C)C)C(C)(C)C(=O)OC(C)C
InChIInChI=1S/C18H36O2/c1-9-11-12-18(10-2,13-14(3)4)17(7,8)16(19)20-15(5)6/h14-15H,9-13H2,1-8H3
InChIKeyLXXXQBLHHQPCEK-UHFFFAOYSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze propan-2-yl 3-ethyl-2,2-dimethyl-3-(2-methylpropyl)heptanoate 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

propan-2-yl 2-methyl-2-propylpentanoate
CID 118411405
propan-2-yl 2,2-didodecoxypropanoate
CID 20559771
propan-2-yl 2-butoxycarbonyloxy-2-methylpropanoate
CID 156801074
2,4-dimethyloctan-4-yl acetate
CID 13307726
2,4-dimethyloctan-4-yl hydrogen carbonate
CID 175223013
propan-2-yl 2-ethyl-2,3-dimethylbutanoate
CID 87568455
azanium 3-decyl-3-ethyl-2,2-dimethyltridecanoate
CID 164852725
2,4-dimethyl-4-propyloctane
CID 57491235
methyl 3-hydroxy-2,3-dimethylheptanoate
CID 6422821
3,3-ditert-butyl-2-methylheptanoic acid
CID 175018347
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate
CID 103972771
1-hydroxypropan-2-yl 2,2-diethylhexanoate
CID 22269603

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-ethyl-2,2-dimethyl-3-(2-methylpropyl)heptanoate?
The IUPAC name of propan-2-yl 3-ethyl-2,2-dimethyl-3-(2-methylpropyl)heptanoate (CID 174413774) is propan-2-yl 3-ethyl-2,2-dimethyl-3-(2-methylpropyl)heptanoate.
What is the SMILES notation for propan-2-yl 3-ethyl-2,2-dimethyl-3-(2-methylpropyl)heptanoate?
The canonical SMILES for propan-2-yl 3-ethyl-2,2-dimethyl-3-(2-methylpropyl)heptanoate is CCCCC(CC)(CC(C)C)C(C)(C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-ethyl-2,2-dimethyl-3-(2-methylpropyl)heptanoate?
The InChIKey is LXXXQBLHHQPCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-9-11-12-18(10-2,13-14(3)4)17(7,8)16(19)20-15(5)6/h14-15H,9-13H2,1-8H3.
What are the key properties of propan-2-yl 3-ethyl-2,2-dimethyl-3-(2-methylpropyl)heptanoate?
propan-2-yl 3-ethyl-2,2-dimethyl-3-(2-methylpropyl)heptanoate has a molecular weight of 284.48 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-ethyl-2,2-dimethyl-3-(2-methylpropyl)heptanoate is sourced from PubChem (CID 174413774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).