diheptan-3-yl nonanedioate

C23H44O4 — CID 91752130

IUPACdiheptan-3-yl nonanedioate
SMILESCCCCC(CC)OC(=O)CCCCCCCC(=O)OC(CC)CCCC
InChIInChI=1S/C23H44O4/c1-5-9-16-20(7-3)26-22(24)18-14-12-11-13-15-19-23(25)27-21(8-4)17-10-6-2/h20-21H,5-19H2,1-4H3
InChIKeyXHQPRDKBYOWLBH-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.74
Rot. Bonds18

About diheptan-3-yl nonanedioate

diheptan-3-yl nonanedioate (PubChem CID 91752130) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is diheptan-3-yl nonanedioate.

Molecular Properties

Compound Namediheptan-3-yl nonanedioate
PubChem CID91752130
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Namediheptan-3-yl nonanedioate
SMILESCCCCC(CC)OC(=O)CCCCCCCC(=O)OC(CC)CCCC
InChIInChI=1S/C23H44O4/c1-5-9-16-20(7-3)26-22(24)18-14-12-11-13-15-19-23(25)27-21(8-4)17-10-6-2/h20-21H,5-19H2,1-4H3
InChIKeyXHQPRDKBYOWLBH-UHFFFAOYSA-N
XLogP6.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.74
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

octan-3-yl octanoate
CID 22035452
tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl tetracosanoate
CID 87222171
undecan-3-yl nonanoate
CID 140749833
dodecan-3-yl pentadecanoate
CID 54131907
nonan-5-yl octanoate
CID 175395766
6-O-heptan-3-yl 1-O-pentadecyl hexanedioate
CID 91714184
dodecan-5-yl nonanoate
CID 86190865
undecan-5-yl hexanoate
CID 89466850
dioctan-4-yl decanedioate
CID 89406892
12-heptadecanoyloxytetradecanoic acid
CID 133049066
6-nonan-3-yloxy-6-oxohexanoic acid
CID 88691174

Frequently Asked Questions

What is the IUPAC name of diheptan-3-yl nonanedioate?
The IUPAC name of diheptan-3-yl nonanedioate (CID 91752130) is diheptan-3-yl nonanedioate.
What is the SMILES notation for diheptan-3-yl nonanedioate?
The canonical SMILES for diheptan-3-yl nonanedioate is CCCCC(CC)OC(=O)CCCCCCCC(=O)OC(CC)CCCC.
What is the InChIKey of diheptan-3-yl nonanedioate?
The InChIKey is XHQPRDKBYOWLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-5-9-16-20(7-3)26-22(24)18-14-12-11-13-15-19-23(25)27-21(8-4)17-10-6-2/h20-21H,5-19H2,1-4H3.
What are the key properties of diheptan-3-yl nonanedioate?
diheptan-3-yl nonanedioate has a molecular weight of 384.60 g/mol, XLogP of 6.74, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diheptan-3-yl nonanedioate is sourced from PubChem (CID 91752130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).