bis(5-hydroxy-3-methylpentyl) decanedioate

C22H42O6 — CID 175401307

IUPACbis(5-hydroxy-3-methylpentyl) decanedioate
SMILESCC(CCO)CCOC(=O)CCCCCCCCC(=O)OCCC(C)CCO
InChIInChI=1S/C22H42O6/c1-19(11-15-23)13-17-27-21(25)9-7-5-3-4-6-8-10-22(26)28-18-14-20(2)12-16-24/h19-20,23-24H,3-18H2,1-2H3
InChIKeyMLUFTRRMOJWYDH-UHFFFAOYSA-N
MW402.57 g/mol
LogP4.01
Rot. Bonds19

About bis(5-hydroxy-3-methylpentyl) decanedioate

bis(5-hydroxy-3-methylpentyl) decanedioate (PubChem CID 175401307) has the molecular formula C22H42O6 and a molecular weight of 402.57 g/mol. Its IUPAC name is bis(5-hydroxy-3-methylpentyl) decanedioate.

Molecular Properties

Compound Namebis(5-hydroxy-3-methylpentyl) decanedioate
PubChem CID175401307
Molecular FormulaC22H42O6
Molecular Weight402.57 g/mol
Exact Mass402.30
IUPAC Namebis(5-hydroxy-3-methylpentyl) decanedioate
SMILESCC(CCO)CCOC(=O)CCCCCCCCC(=O)OCCC(C)CCO
InChIInChI=1S/C22H42O6/c1-19(11-15-23)13-17-27-21(25)9-7-5-3-4-6-8-10-22(26)28-18-14-20(2)12-16-24/h19-20,23-24H,3-18H2,1-2H3
InChIKeyMLUFTRRMOJWYDH-UHFFFAOYSA-N
XLogP4.01
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methylheptyl octadecanoate
CID 174610316
bis(3-methyltetradecyl) hexanedioate
CID 177339640
bis(3-methylbutyl) tetradecanedioate
CID 87116358
3-methylpentyl dodecanoate
CID 102295141
[(3R)-3,7-dimethyloctyl] octadecanoate
CID 98525173
3,7,11,15-tetramethylhexadecyl octanoate
CID 87585610
(3-methyl-5-octadec-9-enoyloxypentyl) octadec-9-enoate
CID 91406374
bis(3-methylpentyl) pentanedioate
CID 91706840
6-O-(3-methylpentyl) 1-O-nonyl hexanedioate
CID 91713970
7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate
CID 91718434
bis(2-hydroxyethyl) heptanedioate
CID 58519890
bis(2-hydroxyethyl) decanedioate
CID 14094566

Frequently Asked Questions

What is the IUPAC name of bis(5-hydroxy-3-methylpentyl) decanedioate?
The IUPAC name of bis(5-hydroxy-3-methylpentyl) decanedioate (CID 175401307) is bis(5-hydroxy-3-methylpentyl) decanedioate.
What is the SMILES notation for bis(5-hydroxy-3-methylpentyl) decanedioate?
The canonical SMILES for bis(5-hydroxy-3-methylpentyl) decanedioate is CC(CCO)CCOC(=O)CCCCCCCCC(=O)OCCC(C)CCO.
What is the InChIKey of bis(5-hydroxy-3-methylpentyl) decanedioate?
The InChIKey is MLUFTRRMOJWYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O6/c1-19(11-15-23)13-17-27-21(25)9-7-5-3-4-6-8-10-22(26)28-18-14-20(2)12-16-24/h19-20,23-24H,3-18H2,1-2H3.
What are the key properties of bis(5-hydroxy-3-methylpentyl) decanedioate?
bis(5-hydroxy-3-methylpentyl) decanedioate has a molecular weight of 402.57 g/mol, XLogP of 4.01, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-hydroxy-3-methylpentyl) decanedioate is sourced from PubChem (CID 175401307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).