diheptyl 2-octylhexanedioate

C28H54O4 — CID 138677081

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

About diheptyl 2-octylhexanedioate

diheptyl 2-octylhexanedioate (PubChem CID 138677081) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is diheptyl 2-octylhexanedioate.

Molecular Properties

Compound Namediheptyl 2-octylhexanedioate
PubChem CID138677081
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Namediheptyl 2-octylhexanedioate
SMILESCCCCCCCCC(CCCC(=O)OCCCCCCC)C(=O)OCCCCCCC
InChIInChI=1S/C28H54O4/c1-4-7-10-13-14-17-21-26(28(30)32-25-19-16-12-9-6-3)22-20-23-27(29)31-24-18-15-11-8-5-2/h26H,4-25H2,1-3H3
InChIKeyHXYLPJOGCCMRFL-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

diheptyl 2-nonylhexanedioate
CID 175119846
dibutyl 2-octyldecanedioate
CID 126512555
dioctyl 2-ethylpentadecanedioate
CID 87116486
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
tridecyl 2-hexadecylicosanoate
CID 159510432
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026
octyl 2-butyldocosanoate
CID 174740469
trioctyl henicosane-1,4,5-tricarboxylate
CID 139924400

Frequently Asked Questions

What is the IUPAC name of diheptyl 2-octylhexanedioate?
The IUPAC name of diheptyl 2-octylhexanedioate (CID 138677081) is diheptyl 2-octylhexanedioate.
What is the SMILES notation for diheptyl 2-octylhexanedioate?
The canonical SMILES for diheptyl 2-octylhexanedioate is CCCCCCCCC(CCCC(=O)OCCCCCCC)C(=O)OCCCCCCC.
What is the InChIKey of diheptyl 2-octylhexanedioate?
The InChIKey is HXYLPJOGCCMRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-4-7-10-13-14-17-21-26(28(30)32-25-19-16-12-9-6-3)22-20-23-27(29)31-24-18-15-11-8-5-2/h26H,4-25H2,1-3H3.
What are the key properties of diheptyl 2-octylhexanedioate?
diheptyl 2-octylhexanedioate 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-octylhexanedioate is sourced from PubChem (CID 138677081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).