diethyl 2-methyltridecanedioate

C18H34O4 — CID 87116359

IUPACdiethyl 2-methyltridecanedioate
SMILESCCOC(=O)CCCCCCCCCCC(C)C(=O)OCC
InChIInChI=1S/C18H34O4/c1-4-21-17(19)15-13-11-9-7-6-8-10-12-14-16(3)18(20)22-5-2/h16H,4-15H2,1-3H3
InChIKeyFDQXAHOTXWMEJC-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.65
Rot. Bonds14

About diethyl 2-methyltridecanedioate

diethyl 2-methyltridecanedioate (PubChem CID 87116359) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is diethyl 2-methyltridecanedioate.

Molecular Properties

Compound Namediethyl 2-methyltridecanedioate
PubChem CID87116359
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Namediethyl 2-methyltridecanedioate
SMILESCCOC(=O)CCCCCCCCCCC(C)C(=O)OCC
InChIInChI=1S/C18H34O4/c1-4-21-17(19)15-13-11-9-7-6-8-10-12-14-16(3)18(20)22-5-2/h16H,4-15H2,1-3H3
InChIKeyFDQXAHOTXWMEJC-UHFFFAOYSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-methylicosanedioate
CID 87117877
diethyl 2-methylhexanedioate
CID 568427
dipropyl 2-methylnonadecanedioate
CID 87117372
dipropyl 2-methylpentadecanedioate
CID 87116144
dipropyl 2-methyloctadecanedioate
CID 87117786
ethyl 17-methyloctadecanoate
CID 122524767
dibutyl 2-methyldodecanedioate
CID 87116818
diethyl (2S)-2-methylpentanedioate
CID 89120789
ethyl hexanoate;icosan-9-ol
CID 170307384
ethyl 9-hydroxyhexadecanoate
CID 129223650
ethyl 9,10-dimethylhexadecanoate
CID 71392798
ethyl heptanoate;ethyl 2-methylbutanoate
CID 155167071

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyltridecanedioate?
The IUPAC name of diethyl 2-methyltridecanedioate (CID 87116359) is diethyl 2-methyltridecanedioate.
What is the SMILES notation for diethyl 2-methyltridecanedioate?
The canonical SMILES for diethyl 2-methyltridecanedioate is CCOC(=O)CCCCCCCCCCC(C)C(=O)OCC.
What is the InChIKey of diethyl 2-methyltridecanedioate?
The InChIKey is FDQXAHOTXWMEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-4-21-17(19)15-13-11-9-7-6-8-10-12-14-16(3)18(20)22-5-2/h16H,4-15H2,1-3H3.
What are the key properties of diethyl 2-methyltridecanedioate?
diethyl 2-methyltridecanedioate has a molecular weight of 314.47 g/mol, XLogP of 4.65, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyltridecanedioate is sourced from PubChem (CID 87116359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).