1-O-butyl 6-O-(2-hydroxyethyl) hexanedioate

C12H22O5 — CID 87069047

IUPAC1-O-butyl 6-O-(2-hydroxyethyl) hexanedioate
SMILESCCCCOC(=O)CCCCC(=O)OCCO
InChIInChI=1S/C12H22O5/c1-2-3-9-16-11(14)6-4-5-7-12(15)17-10-8-13/h13H,2-10H2,1H3
InChIKeyZUIZQQRLTGYIBX-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.43
Rot. Bonds10

About 1-O-butyl 6-O-(2-hydroxyethyl) hexanedioate

1-O-butyl 6-O-(2-hydroxyethyl) hexanedioate (PubChem CID 87069047) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 1-O-butyl 6-O-(2-hydroxyethyl) hexanedioate.

Molecular Properties

Compound Name1-O-butyl 6-O-(2-hydroxyethyl) hexanedioate
PubChem CID87069047
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name1-O-butyl 6-O-(2-hydroxyethyl) hexanedioate
SMILESCCCCOC(=O)CCCCC(=O)OCCO
InChIInChI=1S/C12H22O5/c1-2-3-9-16-11(14)6-4-5-7-12(15)17-10-8-13/h13H,2-10H2,1H3
InChIKeyZUIZQQRLTGYIBX-UHFFFAOYSA-N
XLogP1.43
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.43
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

butyl 7-hydroxyheptanoate
CID 54028620
butyl 12-hydroxydodecanoate
CID 18364328
dibutyl heptadecanedioate
CID 87117348
butyl octadecanoate;2-(2-hydroxyethoxy)ethanol
CID 23498291
sodium;hydride;2-hydroxyethyl dodecanoate
CID 173434676
ethene;2-hydroxyethyl hexadecanoate
CID 87221064
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl dodecanoate;stannane
CID 173127459
butyl hexanoate;λ2-stannane
CID 174326470
butyl pentacosanoate
CID 54548273
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 6-O-(2-hydroxyethyl) hexanedioate?
The IUPAC name of 1-O-butyl 6-O-(2-hydroxyethyl) hexanedioate (CID 87069047) is 1-O-butyl 6-O-(2-hydroxyethyl) hexanedioate.
What is the SMILES notation for 1-O-butyl 6-O-(2-hydroxyethyl) hexanedioate?
The canonical SMILES for 1-O-butyl 6-O-(2-hydroxyethyl) hexanedioate is CCCCOC(=O)CCCCC(=O)OCCO.
What is the InChIKey of 1-O-butyl 6-O-(2-hydroxyethyl) hexanedioate?
The InChIKey is ZUIZQQRLTGYIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-2-3-9-16-11(14)6-4-5-7-12(15)17-10-8-13/h13H,2-10H2,1H3.
What are the key properties of 1-O-butyl 6-O-(2-hydroxyethyl) hexanedioate?
1-O-butyl 6-O-(2-hydroxyethyl) hexanedioate has a molecular weight of 246.30 g/mol, XLogP of 1.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 6-O-(2-hydroxyethyl) hexanedioate is sourced from PubChem (CID 87069047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).