bis(6-methylheptyl) 2,3-dihydroxybutanedioate

C20H38O6 — CID 87505003

IUPACbis(6-methylheptyl) 2,3-dihydroxybutanedioate
SMILESCC(C)CCCCCOC(=O)C(O)C(O)C(=O)OCCCCCC(C)C
InChIInChI=1S/C20H38O6/c1-15(2)11-7-5-9-13-25-19(23)17(21)18(22)20(24)26-14-10-6-8-12-16(3)4/h15-18,21-22H,5-14H2,1-4H3
InChIKeyGRGTZNRMJFLJJM-UHFFFAOYSA-N
MW374.52 g/mol
LogP3.23
Rot. Bonds15

About bis(6-methylheptyl) 2,3-dihydroxybutanedioate

bis(6-methylheptyl) 2,3-dihydroxybutanedioate (PubChem CID 87505003) has the molecular formula C20H38O6 and a molecular weight of 374.52 g/mol. Its IUPAC name is bis(6-methylheptyl) 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namebis(6-methylheptyl) 2,3-dihydroxybutanedioate
PubChem CID87505003
Molecular FormulaC20H38O6
Molecular Weight374.52 g/mol
Exact Mass374.27
IUPAC Namebis(6-methylheptyl) 2,3-dihydroxybutanedioate
SMILESCC(C)CCCCCOC(=O)C(O)C(O)C(=O)OCCCCCC(C)C
InChIInChI=1S/C20H38O6/c1-15(2)11-7-5-9-13-25-19(23)17(21)18(22)20(24)26-14-10-6-8-12-16(3)4/h15-18,21-22H,5-14H2,1-4H3
InChIKeyGRGTZNRMJFLJJM-UHFFFAOYSA-N
XLogP3.23
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 53.23
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

2,3-dihydroxy-4-(16-methylheptadecoxy)-4-oxobutanoic acid
CID 86107122
16-methylheptadecyl (2S)-2-aminopropanoate
CID 138561160
bis(8-methylnonyl) carbonate
CID 23302119
bis(14-methylpentadecyl) oxalate
CID 88541014
bis(7-methyloctyl) 2-hydroxybutanedioate
CID 89400696
16-methylheptadecyl carbamate
CID 175072884
14-methylpentadecyl carbamate
CID 175375850
6-methylheptyl acetate
CID 175958030
bis(5-methylhexyl) but-2-ynedioate
CID 88925532
bis(6-methylheptyl) propanedioate
CID 141192474
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195

Frequently Asked Questions

What is the IUPAC name of bis(6-methylheptyl) 2,3-dihydroxybutanedioate?
The IUPAC name of bis(6-methylheptyl) 2,3-dihydroxybutanedioate (CID 87505003) is bis(6-methylheptyl) 2,3-dihydroxybutanedioate.
What is the SMILES notation for bis(6-methylheptyl) 2,3-dihydroxybutanedioate?
The canonical SMILES for bis(6-methylheptyl) 2,3-dihydroxybutanedioate is CC(C)CCCCCOC(=O)C(O)C(O)C(=O)OCCCCCC(C)C.
What is the InChIKey of bis(6-methylheptyl) 2,3-dihydroxybutanedioate?
The InChIKey is GRGTZNRMJFLJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O6/c1-15(2)11-7-5-9-13-25-19(23)17(21)18(22)20(24)26-14-10-6-8-12-16(3)4/h15-18,21-22H,5-14H2,1-4H3.
What are the key properties of bis(6-methylheptyl) 2,3-dihydroxybutanedioate?
bis(6-methylheptyl) 2,3-dihydroxybutanedioate has a molecular weight of 374.52 g/mol, XLogP of 3.23, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methylheptyl) 2,3-dihydroxybutanedioate is sourced from PubChem (CID 87505003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).