bis(2-methyloctan-4-yl) hexanedioate

C24H46O4 — CID 88664720

IUPACbis(2-methyloctan-4-yl) hexanedioate
SMILESCCCCC(CC(C)C)OC(=O)CCCCC(=O)OC(CCCC)CC(C)C
InChIInChI=1S/C24H46O4/c1-7-9-13-21(17-19(3)4)27-23(25)15-11-12-16-24(26)28-22(14-10-8-2)18-20(5)6/h19-22H,7-18H2,1-6H3
InChIKeyDLLTZBZJWLKLMJ-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.84
Rot. Bonds17

About bis(2-methyloctan-4-yl) hexanedioate

bis(2-methyloctan-4-yl) hexanedioate (PubChem CID 88664720) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is bis(2-methyloctan-4-yl) hexanedioate.

Molecular Properties

Compound Namebis(2-methyloctan-4-yl) hexanedioate
PubChem CID88664720
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Namebis(2-methyloctan-4-yl) hexanedioate
SMILESCCCCC(CC(C)C)OC(=O)CCCCC(=O)OC(CCCC)CC(C)C
InChIInChI=1S/C24H46O4/c1-7-9-13-21(17-19(3)4)27-23(25)15-11-12-16-24(26)28-22(14-10-8-2)18-20(5)6/h19-22H,7-18H2,1-6H3
InChIKeyDLLTZBZJWLKLMJ-UHFFFAOYSA-N
XLogP6.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
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

nonan-5-yl octanoate
CID 175395766
dioctan-4-yl decanedioate
CID 89406892
diheptan-3-yl nonanedioate
CID 91752130
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
heptadecan-9-yl 9-methyldecanoate
CID 168796199
icosan-9-yl 8-methylnonanoate
CID 141252273
6-nonan-5-yloxy-6-oxohexanoic acid
CID 87347853
octan-4-yl octadecanoate
CID 57168711
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
icosan-8-yl dodecanoate
CID 175390267

Frequently Asked Questions

What is the IUPAC name of bis(2-methyloctan-4-yl) hexanedioate?
The IUPAC name of bis(2-methyloctan-4-yl) hexanedioate (CID 88664720) is bis(2-methyloctan-4-yl) hexanedioate.
What is the SMILES notation for bis(2-methyloctan-4-yl) hexanedioate?
The canonical SMILES for bis(2-methyloctan-4-yl) hexanedioate is CCCCC(CC(C)C)OC(=O)CCCCC(=O)OC(CCCC)CC(C)C.
What is the InChIKey of bis(2-methyloctan-4-yl) hexanedioate?
The InChIKey is DLLTZBZJWLKLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-7-9-13-21(17-19(3)4)27-23(25)15-11-12-16-24(26)28-22(14-10-8-2)18-20(5)6/h19-22H,7-18H2,1-6H3.
What are the key properties of bis(2-methyloctan-4-yl) hexanedioate?
bis(2-methyloctan-4-yl) hexanedioate has a molecular weight of 398.63 g/mol, XLogP of 6.84, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methyloctan-4-yl) hexanedioate is sourced from PubChem (CID 88664720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).