propan-2-yl 12,12-di(propan-2-yloxy)dodecanoate

C21H42O4 — CID 15882461

IUPACpropan-2-yl 12,12-di(propan-2-yloxy)dodecanoate
SMILESCC(C)OC(=O)CCCCCCCCCCC(OC(C)C)OC(C)C
InChIInChI=1S/C21H42O4/c1-17(2)23-20(22)15-13-11-9-7-8-10-12-14-16-21(24-18(3)4)25-19(5)6/h17-19,21H,7-16H2,1-6H3
InChIKeyBGRYJFYDNFNSIF-UHFFFAOYSA-N
MW358.56 g/mol
LogP6.02
Rot. Bonds16

About propan-2-yl 12,12-di(propan-2-yloxy)dodecanoate

propan-2-yl 12,12-di(propan-2-yloxy)dodecanoate (PubChem CID 15882461) has the molecular formula C21H42O4 and a molecular weight of 358.56 g/mol. Its IUPAC name is propan-2-yl 12,12-di(propan-2-yloxy)dodecanoate.

Molecular Properties

Compound Namepropan-2-yl 12,12-di(propan-2-yloxy)dodecanoate
PubChem CID15882461
Molecular FormulaC21H42O4
Molecular Weight358.56 g/mol
Exact Mass358.31
IUPAC Namepropan-2-yl 12,12-di(propan-2-yloxy)dodecanoate
SMILESCC(C)OC(=O)CCCCCCCCCCC(OC(C)C)OC(C)C
InChIInChI=1S/C21H42O4/c1-17(2)23-20(22)15-13-11-9-7-8-10-12-14-16-21(24-18(3)4)25-19(5)6/h17-19,21H,7-16H2,1-6H3
InChIKeyBGRYJFYDNFNSIF-UHFFFAOYSA-N
XLogP6.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.56
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propan-2-yl 12,12-di(propan-2-yloxy)dodecanoate 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 6-methylheptanoate
CID 23338189
dipropan-2-yl 4-methyloctadecanedioate
CID 87117331
dipropan-2-yl 4-methylnonadecanedioate
CID 87116934
1-propan-2-yloxypropyl hexadecanoate
CID 20514421
propan-2-yl undecanoate
CID 3016538
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 12,12-di(propan-2-yloxy)dodecanoate?
The IUPAC name of propan-2-yl 12,12-di(propan-2-yloxy)dodecanoate (CID 15882461) is propan-2-yl 12,12-di(propan-2-yloxy)dodecanoate.
What is the SMILES notation for propan-2-yl 12,12-di(propan-2-yloxy)dodecanoate?
The canonical SMILES for propan-2-yl 12,12-di(propan-2-yloxy)dodecanoate is CC(C)OC(=O)CCCCCCCCCCC(OC(C)C)OC(C)C.
What is the InChIKey of propan-2-yl 12,12-di(propan-2-yloxy)dodecanoate?
The InChIKey is BGRYJFYDNFNSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4/c1-17(2)23-20(22)15-13-11-9-7-8-10-12-14-16-21(24-18(3)4)25-19(5)6/h17-19,21H,7-16H2,1-6H3.
What are the key properties of propan-2-yl 12,12-di(propan-2-yloxy)dodecanoate?
propan-2-yl 12,12-di(propan-2-yloxy)dodecanoate has a molecular weight of 358.56 g/mol, XLogP of 6.02, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 12,12-di(propan-2-yloxy)dodecanoate is sourced from PubChem (CID 15882461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).