diheptyl 2-methyltridecanedioate

C28H54O4 — CID 87116309

IUPACdiheptyl 2-methyltridecanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCCCC(C)C(=O)OCCCCCCC
InChIInChI=1S/C28H54O4/c1-4-6-8-16-20-24-31-27(29)23-19-15-13-11-10-12-14-18-22-26(3)28(30)32-25-21-17-9-7-5-2/h26H,4-25H2,1-3H3
InChIKeyZXILWHAGLINGOB-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.55
Rot. Bonds24

About diheptyl 2-methyltridecanedioate

diheptyl 2-methyltridecanedioate (PubChem CID 87116309) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is diheptyl 2-methyltridecanedioate.

Molecular Properties

Compound Namediheptyl 2-methyltridecanedioate
PubChem CID87116309
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Namediheptyl 2-methyltridecanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCCCC(C)C(=O)OCCCCCCC
InChIInChI=1S/C28H54O4/c1-4-6-8-16-20-24-31-27(29)23-19-15-13-11-10-12-14-18-22-26(3)28(30)32-25-21-17-9-7-5-2/h26H,4-25H2,1-3H3
InChIKeyZXILWHAGLINGOB-UHFFFAOYSA-N
XLogP8.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.55
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

dioctyl 2-methylnonadecanedioate
CID 87117577
dibutyl 2-methyldodecanedioate
CID 87116818
dipropyl 2-methylnonadecanedioate
CID 87117372
dipropyl 2-methylpentadecanedioate
CID 87116144
dipropyl 2-methyloctadecanedioate
CID 87117786
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
bis(6-methylheptyl) 2-methyldodecanedioate
CID 87116058
9-methyldecyl decanoate
CID 139914420
36-methylheptatriacontyl dodecanoate
CID 170564142
decyl 16-methylheptadecanoate
CID 3024804
6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate
CID 87579324

Frequently Asked Questions

What is the IUPAC name of diheptyl 2-methyltridecanedioate?
The IUPAC name of diheptyl 2-methyltridecanedioate (CID 87116309) is diheptyl 2-methyltridecanedioate.
What is the SMILES notation for diheptyl 2-methyltridecanedioate?
The canonical SMILES for diheptyl 2-methyltridecanedioate is CCCCCCCOC(=O)CCCCCCCCCCC(C)C(=O)OCCCCCCC.
What is the InChIKey of diheptyl 2-methyltridecanedioate?
The InChIKey is ZXILWHAGLINGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-4-6-8-16-20-24-31-27(29)23-19-15-13-11-10-12-14-18-22-26(3)28(30)32-25-21-17-9-7-5-2/h26H,4-25H2,1-3H3.
What are the key properties of diheptyl 2-methyltridecanedioate?
diheptyl 2-methyltridecanedioate has a molecular weight of 454.74 g/mol, XLogP of 8.55, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diheptyl 2-methyltridecanedioate is sourced from PubChem (CID 87116309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).