diheptyl 2-nonylhexanedioate

C29H56O4 — CID 175119846

IUPACdiheptyl 2-nonylhexanedioate
SMILESCCCCCCCCCC(CCCC(=O)OCCCCCCC)C(=O)OCCCCCCC
InChIInChI=1S/C29H56O4/c1-4-7-10-13-14-15-18-22-27(29(31)33-26-20-17-12-9-6-3)23-21-24-28(30)32-25-19-16-11-8-5-2/h27H,4-26H2,1-3H3
InChIKeyZQEIQFFVUDXGBN-UHFFFAOYSA-N
MW468.76 g/mol
LogP8.94
Rot. Bonds25

About diheptyl 2-nonylhexanedioate

diheptyl 2-nonylhexanedioate (PubChem CID 175119846) has the molecular formula C29H56O4 and a molecular weight of 468.76 g/mol. Its IUPAC name is diheptyl 2-nonylhexanedioate.

Molecular Properties

Compound Namediheptyl 2-nonylhexanedioate
PubChem CID175119846
Molecular FormulaC29H56O4
Molecular Weight468.76 g/mol
Exact Mass468.42
IUPAC Namediheptyl 2-nonylhexanedioate
SMILESCCCCCCCCCC(CCCC(=O)OCCCCCCC)C(=O)OCCCCCCC
InChIInChI=1S/C29H56O4/c1-4-7-10-13-14-15-18-22-27(29(31)33-26-20-17-12-9-6-3)23-21-24-28(30)32-25-19-16-11-8-5-2/h27H,4-26H2,1-3H3
InChIKeyZQEIQFFVUDXGBN-UHFFFAOYSA-N
XLogP8.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 58.94
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-octylhexanedioate
CID 138677081
dibutyl 2-octyldecanedioate
CID 126512555
dioctyl 2-ethylpentadecanedioate
CID 87116486
decyl 2-hexyltetradecanoate
CID 57466026
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758
octyl 2-butyldocosanoate
CID 174740469
trioctyl henicosane-1,4,5-tricarboxylate
CID 139924400

Frequently Asked Questions

What is the IUPAC name of diheptyl 2-nonylhexanedioate?
The IUPAC name of diheptyl 2-nonylhexanedioate (CID 175119846) is diheptyl 2-nonylhexanedioate.
What is the SMILES notation for diheptyl 2-nonylhexanedioate?
The canonical SMILES for diheptyl 2-nonylhexanedioate is CCCCCCCCCC(CCCC(=O)OCCCCCCC)C(=O)OCCCCCCC.
What is the InChIKey of diheptyl 2-nonylhexanedioate?
The InChIKey is ZQEIQFFVUDXGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4/c1-4-7-10-13-14-15-18-22-27(29(31)33-26-20-17-12-9-6-3)23-21-24-28(30)32-25-19-16-11-8-5-2/h27H,4-26H2,1-3H3.
What are the key properties of diheptyl 2-nonylhexanedioate?
diheptyl 2-nonylhexanedioate has a molecular weight of 468.76 g/mol, XLogP of 8.94, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diheptyl 2-nonylhexanedioate is sourced from PubChem (CID 175119846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).