ethyl 2,3,13-trimethyl-2-propylpentadecanoate

C23H46O2 — CID 174550479

IUPACethyl 2,3,13-trimethyl-2-propylpentadecanoate
SMILESCCCC(C)(C(=O)OCC)C(C)CCCCCCCCCC(C)CC
InChIInChI=1S/C23H46O2/c1-7-19-23(6,22(24)25-9-3)21(5)18-16-14-12-10-11-13-15-17-20(4)8-2/h20-21H,7-19H2,1-6H3
InChIKeyRIKWWPSAMFDMCV-UHFFFAOYSA-N
MW354.62 g/mol
LogP7.55
Rot. Bonds16

About ethyl 2,3,13-trimethyl-2-propylpentadecanoate

ethyl 2,3,13-trimethyl-2-propylpentadecanoate (PubChem CID 174550479) has the molecular formula C23H46O2 and a molecular weight of 354.62 g/mol. Its IUPAC name is ethyl 2,3,13-trimethyl-2-propylpentadecanoate.

Molecular Properties

Compound Nameethyl 2,3,13-trimethyl-2-propylpentadecanoate
PubChem CID174550479
Molecular FormulaC23H46O2
Molecular Weight354.62 g/mol
Exact Mass354.35
IUPAC Nameethyl 2,3,13-trimethyl-2-propylpentadecanoate
SMILESCCCC(C)(C(=O)OCC)C(C)CCCCCCCCCC(C)CC
InChIInChI=1S/C23H46O2/c1-7-19-23(6,22(24)25-9-3)21(5)18-16-14-12-10-11-13-15-17-20(4)8-2/h20-21H,7-19H2,1-6H3
InChIKeyRIKWWPSAMFDMCV-UHFFFAOYSA-N
XLogP7.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.62
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-methyl-4-(6-methyloctyl)pentanedioate
CID 59993625
5-methylheptyl 2,2-dimethylpropanoate
CID 174762068
2,2,3,10-tetramethyldodecane
CID 123238890
tetraethyl dodecane-1,1,8,8-tetracarboxylate
CID 141426863
ethyl 10-methyl-2-methylidenedodecanoate
CID 139878414
2,8-dimethyldecan-2-ol
CID 122367233
[(14R)-14-methylhexadecyl] acetate
CID 102479954
[(8S)-8-methyldecyl] acetate
CID 139653084
2-[di(propan-2-yl)amino]ethyl 2,3-dimethyl-2-propylpentanoate;ethane
CID 142590782
2,2,13-trimethylpentadecane
CID 150334228
3,7,7-trimethyltridecane
CID 123996242
ethyl (3R)-3-hydroxy-2,2,4-trimethylpentanoate
CID 3246222

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,13-trimethyl-2-propylpentadecanoate?
The IUPAC name of ethyl 2,3,13-trimethyl-2-propylpentadecanoate (CID 174550479) is ethyl 2,3,13-trimethyl-2-propylpentadecanoate.
What is the SMILES notation for ethyl 2,3,13-trimethyl-2-propylpentadecanoate?
The canonical SMILES for ethyl 2,3,13-trimethyl-2-propylpentadecanoate is CCCC(C)(C(=O)OCC)C(C)CCCCCCCCCC(C)CC.
What is the InChIKey of ethyl 2,3,13-trimethyl-2-propylpentadecanoate?
The InChIKey is RIKWWPSAMFDMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O2/c1-7-19-23(6,22(24)25-9-3)21(5)18-16-14-12-10-11-13-15-17-20(4)8-2/h20-21H,7-19H2,1-6H3.
What are the key properties of ethyl 2,3,13-trimethyl-2-propylpentadecanoate?
ethyl 2,3,13-trimethyl-2-propylpentadecanoate has a molecular weight of 354.62 g/mol, XLogP of 7.55, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,13-trimethyl-2-propylpentadecanoate is sourced from PubChem (CID 174550479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).