bis(2,2-dimethylheptan-3-yl) hexanedioate

C24H46O4 — CID 10222539

IUPACbis(2,2-dimethylheptan-3-yl) hexanedioate
SMILESCCCCC(OC(=O)CCCCC(=O)OC(CCCC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C24H46O4/c1-9-11-15-19(23(3,4)5)27-21(25)17-13-14-18-22(26)28-20(16-12-10-2)24(6,7)8/h19-20H,9-18H2,1-8H3
InChIKeyKSXFSNWFBHZSPC-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.84
Rot. Bonds13

About bis(2,2-dimethylheptan-3-yl) hexanedioate

bis(2,2-dimethylheptan-3-yl) hexanedioate (PubChem CID 10222539) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is bis(2,2-dimethylheptan-3-yl) hexanedioate.

Molecular Properties

Compound Namebis(2,2-dimethylheptan-3-yl) hexanedioate
PubChem CID10222539
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Namebis(2,2-dimethylheptan-3-yl) hexanedioate
SMILESCCCCC(OC(=O)CCCCC(=O)OC(CCCC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C24H46O4/c1-9-11-15-19(23(3,4)5)27-21(25)17-13-14-18-22(26)28-20(16-12-10-2)24(6,7)8/h19-20H,9-18H2,1-8H3
InChIKeyKSXFSNWFBHZSPC-UHFFFAOYSA-N
XLogP6.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.84
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

(1-hydroxy-2,2-dimethylpropyl) octanoate
CID 141028635
nonan-5-yl octanoate
CID 175395766
bis(1-chloropentyl) dodecanedioate
CID 174646222
dioctan-4-yl decanedioate
CID 89406892
diheptan-3-yl nonanedioate
CID 91752130
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-icosanoyloxydodecyl icosanoate
CID 121388091

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylheptan-3-yl) hexanedioate?
The IUPAC name of bis(2,2-dimethylheptan-3-yl) hexanedioate (CID 10222539) is bis(2,2-dimethylheptan-3-yl) hexanedioate.
What is the SMILES notation for bis(2,2-dimethylheptan-3-yl) hexanedioate?
The canonical SMILES for bis(2,2-dimethylheptan-3-yl) hexanedioate is CCCCC(OC(=O)CCCCC(=O)OC(CCCC)C(C)(C)C)C(C)(C)C.
What is the InChIKey of bis(2,2-dimethylheptan-3-yl) hexanedioate?
The InChIKey is KSXFSNWFBHZSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-9-11-15-19(23(3,4)5)27-21(25)17-13-14-18-22(26)28-20(16-12-10-2)24(6,7)8/h19-20H,9-18H2,1-8H3.
What are the key properties of bis(2,2-dimethylheptan-3-yl) hexanedioate?
bis(2,2-dimethylheptan-3-yl) hexanedioate has a molecular weight of 398.63 g/mol, XLogP of 6.84, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylheptan-3-yl) hexanedioate is sourced from PubChem (CID 10222539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).