methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosadeuteriotridecanoate

C14H28O2 — CID 131869393

IUPACmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosadeuteriotridecanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)OC
InChIInChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3-13H2,1-2H3/i1D3,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2
InChIKeyJNDDPBOKWCBQSM-FODBGFCHSA-N
MW253.53 g/mol
LogP4.47
Rot. Bonds12

About methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosadeuteriotridecanoate

methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosadeuteriotridecanoate (PubChem CID 131869393) has the molecular formula C14H28O2 and a molecular weight of 253.53 g/mol. Its IUPAC name is methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosadeuteriotridecanoate.

Molecular Properties

Compound Namemethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosadeuteriotridecanoate
PubChem CID131869393
Molecular FormulaC14H28O2
Molecular Weight253.53 g/mol
Exact Mass253.37
IUPAC Namemethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosadeuteriotridecanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)OC
InChIInChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3-13H2,1-2H3/i1D3,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2
InChIKeyJNDDPBOKWCBQSM-FODBGFCHSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.53
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosadeuteriotridecanoate 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

methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosadeuteriododecanoate
CID 131869390
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoate
CID 57369475
[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoyloxy)-2-hydroxypropyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoate
CID 173002982
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-heptatetracontadeuteriotetracosanoic acid
CID 102352988
oxiran-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecadeuteriodecanoate
CID 169441031
1,2,2,3,3,4,4,5,5,6,6,7,7,7-tetradecadeuterioheptan-1-one
CID 71317205
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuteriooctan-1-one
CID 71751283
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosadeuteriodecan-1-ol
CID 101266014
sodium 2,2,3,3,4,4,5,5,5-nonadeuteriopentanoate
CID 172990096
methyl 3,3,4,4-tetradeuterio-4-hydroxybutanoate
CID 89368745
methyl 2-selanylacetate
CID 171384637
methyl 13,13,14,14-tetradeuteriohexadecanoate
CID 71480096

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosadeuteriotridecanoate?
The IUPAC name of methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosadeuteriotridecanoate (CID 131869393) is methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosadeuteriotridecanoate.
What is the SMILES notation for methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosadeuteriotridecanoate?
The canonical SMILES for methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosadeuteriotridecanoate is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)OC.
What is the InChIKey of methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosadeuteriotridecanoate?
The InChIKey is JNDDPBOKWCBQSM-FODBGFCHSA-N. The full InChI is InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3-13H2,1-2H3/i1D3,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2.
What are the key properties of methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosadeuteriotridecanoate?
methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosadeuteriotridecanoate has a molecular weight of 253.53 g/mol, XLogP of 4.47, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosadeuteriotridecanoate is sourced from PubChem (CID 131869393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).