diethyl 2,3-di(propan-2-yl)tridecanedioate

C23H44O4 — CID 87116335

IUPACdiethyl 2,3-di(propan-2-yl)tridecanedioate
SMILESCCOC(=O)CCCCCCCCCC(C(C)C)C(C(=O)OCC)C(C)C
InChIInChI=1S/C23H44O4/c1-7-26-21(24)17-15-13-11-9-10-12-14-16-20(18(3)4)22(19(5)6)23(25)27-8-2/h18-20,22H,7-17H2,1-6H3
InChIKeyISKFAKPPSPOMPT-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.17
Rot. Bonds16

About diethyl 2,3-di(propan-2-yl)tridecanedioate

diethyl 2,3-di(propan-2-yl)tridecanedioate (PubChem CID 87116335) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is diethyl 2,3-di(propan-2-yl)tridecanedioate.

Molecular Properties

Compound Namediethyl 2,3-di(propan-2-yl)tridecanedioate
PubChem CID87116335
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Namediethyl 2,3-di(propan-2-yl)tridecanedioate
SMILESCCOC(=O)CCCCCCCCCC(C(C)C)C(C(=O)OCC)C(C)C
InChIInChI=1S/C23H44O4/c1-7-26-21(24)17-15-13-11-9-10-12-14-16-20(18(3)4)22(19(5)6)23(25)27-8-2/h18-20,22H,7-17H2,1-6H3
InChIKeyISKFAKPPSPOMPT-UHFFFAOYSA-N
XLogP6.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.17
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

bis(3-methylbutyl) 2,3-di(propan-2-yl)hexadecanedioate
CID 87116927
bis(3-methylbutyl) 2,3-di(propan-2-yl)pentadecanedioate
CID 87116956
dimethyl 2,3-di(propan-2-yl)hexadecanedioate
CID 87116842
diethyl 2-methylicosanedioate
CID 87117877
diethyl 2-methyltridecanedioate
CID 87116359
dipropan-2-yl 2,3-di(propan-2-yl)octadecanedioate
CID 87117585
ethyl 17-methyloctadecanoate
CID 122524767
ethyl 9,10-dimethylhexadecanoate
CID 71392798
diethyl icosanedioate
CID 5058538
ethyl 6-pentylpentadecanoate
CID 86165388
diethyl 4-methylhexadecanedioate
CID 87116556
diethyl 4-methylpentadecanedioate
CID 87116582

Frequently Asked Questions

What is the IUPAC name of diethyl 2,3-di(propan-2-yl)tridecanedioate?
The IUPAC name of diethyl 2,3-di(propan-2-yl)tridecanedioate (CID 87116335) is diethyl 2,3-di(propan-2-yl)tridecanedioate.
What is the SMILES notation for diethyl 2,3-di(propan-2-yl)tridecanedioate?
The canonical SMILES for diethyl 2,3-di(propan-2-yl)tridecanedioate is CCOC(=O)CCCCCCCCCC(C(C)C)C(C(=O)OCC)C(C)C.
What is the InChIKey of diethyl 2,3-di(propan-2-yl)tridecanedioate?
The InChIKey is ISKFAKPPSPOMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-7-26-21(24)17-15-13-11-9-10-12-14-16-20(18(3)4)22(19(5)6)23(25)27-8-2/h18-20,22H,7-17H2,1-6H3.
What are the key properties of diethyl 2,3-di(propan-2-yl)tridecanedioate?
diethyl 2,3-di(propan-2-yl)tridecanedioate has a molecular weight of 384.60 g/mol, XLogP of 6.17, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,3-di(propan-2-yl)tridecanedioate is sourced from PubChem (CID 87116335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).