3,5,7,9,11-pentamethyldodecan-2-yl propanoate

C20H40O2 — CID 91265904

IUPAC3,5,7,9,11-pentamethyldodecan-2-yl propanoate
SMILESCCC(=O)OC(C)C(C)CC(C)CC(C)CC(C)CC(C)C
InChIInChI=1S/C20H40O2/c1-9-20(21)22-19(8)18(7)13-17(6)12-16(5)11-15(4)10-14(2)3/h14-19H,9-13H2,1-8H3
InChIKeyFNRYSUSAMALLEE-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.09
Rot. Bonds11

About 3,5,7,9,11-pentamethyldodecan-2-yl propanoate

3,5,7,9,11-pentamethyldodecan-2-yl propanoate (PubChem CID 91265904) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is 3,5,7,9,11-pentamethyldodecan-2-yl propanoate.

Molecular Properties

Compound Name3,5,7,9,11-pentamethyldodecan-2-yl propanoate
PubChem CID91265904
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name3,5,7,9,11-pentamethyldodecan-2-yl propanoate
SMILESCCC(=O)OC(C)C(C)CC(C)CC(C)CC(C)CC(C)C
InChIInChI=1S/C20H40O2/c1-9-20(21)22-19(8)18(7)13-17(6)12-16(5)11-15(4)10-14(2)3/h14-19H,9-13H2,1-8H3
InChIKeyFNRYSUSAMALLEE-UHFFFAOYSA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,5,7,9,11-pentamethyldodecan-2-yl 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

3-propanoyloxybutan-2-yl propanoate
CID 14494224
[(2S,3S)-3,10-dimethylundecan-2-yl] propanoate
CID 11747242
[(2R,3S,7R)-3,7-dimethyltridecan-2-yl] propanoate
CID 10334101
[(1S)-1-cyano-3-methylbutyl] propanoate
CID 131848943
(4-hydroxy-3,5,5-trimethylhexan-2-yl) propanoate
CID 141385076
(4R,8R)-2,4,6,8,10-pentamethylundecane
CID 134836322
2,4,6,8,10,12,14,16,18,20-decamethylhenicosane
CID 123384520
propan-2-one;propan-2-yl propanoate
CID 161266557
ethyl (3S)-3,5-dimethylhexanoate
CID 12830074
butan-2-yl propanoate;sulfur dioxide
CID 159892772
[(2R)-5-methylhexan-2-yl] propanoate
CID 10877606
propane;2,4,6-trimethylheptane
CID 165013878

Frequently Asked Questions

What is the IUPAC name of 3,5,7,9,11-pentamethyldodecan-2-yl propanoate?
The IUPAC name of 3,5,7,9,11-pentamethyldodecan-2-yl propanoate (CID 91265904) is 3,5,7,9,11-pentamethyldodecan-2-yl propanoate.
What is the SMILES notation for 3,5,7,9,11-pentamethyldodecan-2-yl propanoate?
The canonical SMILES for 3,5,7,9,11-pentamethyldodecan-2-yl propanoate is CCC(=O)OC(C)C(C)CC(C)CC(C)CC(C)CC(C)C.
What is the InChIKey of 3,5,7,9,11-pentamethyldodecan-2-yl propanoate?
The InChIKey is FNRYSUSAMALLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-9-20(21)22-19(8)18(7)13-17(6)12-16(5)11-15(4)10-14(2)3/h14-19H,9-13H2,1-8H3.
What are the key properties of 3,5,7,9,11-pentamethyldodecan-2-yl propanoate?
3,5,7,9,11-pentamethyldodecan-2-yl propanoate has a molecular weight of 312.54 g/mol, XLogP of 6.09, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7,9,11-pentamethyldodecan-2-yl propanoate is sourced from PubChem (CID 91265904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).