bis(7-methyloctyl) 2-hydroxybutanedioate

C22H42O5 — CID 89400696

IUPACbis(7-methyloctyl) 2-hydroxybutanedioate
SMILESCC(C)CCCCCCOC(=O)CC(O)C(=O)OCCCCCCC(C)C
InChIInChI=1S/C22H42O5/c1-18(2)13-9-5-7-11-15-26-21(24)17-20(23)22(25)27-16-12-8-6-10-14-19(3)4/h18-20,23H,5-17H2,1-4H3
InChIKeySHQOBWDOKQUACT-UHFFFAOYSA-N
MW386.57 g/mol
LogP5.04
Rot. Bonds17

About bis(7-methyloctyl) 2-hydroxybutanedioate

bis(7-methyloctyl) 2-hydroxybutanedioate (PubChem CID 89400696) has the molecular formula C22H42O5 and a molecular weight of 386.57 g/mol. Its IUPAC name is bis(7-methyloctyl) 2-hydroxybutanedioate.

Molecular Properties

Compound Namebis(7-methyloctyl) 2-hydroxybutanedioate
PubChem CID89400696
Molecular FormulaC22H42O5
Molecular Weight386.57 g/mol
Exact Mass386.30
IUPAC Namebis(7-methyloctyl) 2-hydroxybutanedioate
SMILESCC(C)CCCCCCOC(=O)CC(O)C(=O)OCCCCCCC(C)C
InChIInChI=1S/C22H42O5/c1-18(2)13-9-5-7-11-15-26-21(24)17-20(23)22(25)27-16-12-8-6-10-14-19(3)4/h18-20,23H,5-17H2,1-4H3
InChIKeySHQOBWDOKQUACT-UHFFFAOYSA-N
XLogP5.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.57
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(Z)-2,3-bis(16-methylheptadecyl)but-2-enedioic acid;bis(16-methylheptadecyl) 2-hydroxybutanedioate
CID 175727196
bis(16-methylheptadecyl) 2-hydroxybutanedioate;octadecyl hexadecanoate
CID 174957190
bis(3-methylbutyl) 2-hydroxybutanedioate
CID 10308226
bis(6-methylheptyl) 2,3-dihydroxybutanedioate
CID 87505003
bis(6-methylheptyl) propanedioate
CID 141192474
6-methylheptyl 2-hydroxyacetate
CID 139509874
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
10-methylundecyl 9-methyldecanoate
CID 139914472
15-methylhexadecyl 4-methylpentanoate
CID 175048377

Frequently Asked Questions

What is the IUPAC name of bis(7-methyloctyl) 2-hydroxybutanedioate?
The IUPAC name of bis(7-methyloctyl) 2-hydroxybutanedioate (CID 89400696) is bis(7-methyloctyl) 2-hydroxybutanedioate.
What is the SMILES notation for bis(7-methyloctyl) 2-hydroxybutanedioate?
The canonical SMILES for bis(7-methyloctyl) 2-hydroxybutanedioate is CC(C)CCCCCCOC(=O)CC(O)C(=O)OCCCCCCC(C)C.
What is the InChIKey of bis(7-methyloctyl) 2-hydroxybutanedioate?
The InChIKey is SHQOBWDOKQUACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O5/c1-18(2)13-9-5-7-11-15-26-21(24)17-20(23)22(25)27-16-12-8-6-10-14-19(3)4/h18-20,23H,5-17H2,1-4H3.
What are the key properties of bis(7-methyloctyl) 2-hydroxybutanedioate?
bis(7-methyloctyl) 2-hydroxybutanedioate has a molecular weight of 386.57 g/mol, XLogP of 5.04, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-methyloctyl) 2-hydroxybutanedioate is sourced from PubChem (CID 89400696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).