1-O-butyl 10-O-(oxolan-2-ylmethyl) decanedioate

C19H34O5 — CID 91695807

IUPAC1-O-butyl 10-O-(oxolan-2-ylmethyl) decanedioate
SMILESCCCCOC(=O)CCCCCCCCC(=O)OCC1CCCO1
InChIInChI=1S/C19H34O5/c1-2-3-14-23-18(20)12-8-6-4-5-7-9-13-19(21)24-16-17-11-10-15-22-17/h17H,2-16H2,1H3
InChIKeyMGMDAVCFDRXXFT-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.17
Rot. Bonds14

About 1-O-butyl 10-O-(oxolan-2-ylmethyl) decanedioate

1-O-butyl 10-O-(oxolan-2-ylmethyl) decanedioate (PubChem CID 91695807) has the molecular formula C19H34O5 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-O-butyl 10-O-(oxolan-2-ylmethyl) decanedioate.

Molecular Properties

Compound Name1-O-butyl 10-O-(oxolan-2-ylmethyl) decanedioate
PubChem CID91695807
Molecular FormulaC19H34O5
Molecular Weight342.48 g/mol
Exact Mass342.24
IUPAC Name1-O-butyl 10-O-(oxolan-2-ylmethyl) decanedioate
SMILESCCCCOC(=O)CCCCCCCCC(=O)OCC1CCCO1
InChIInChI=1S/C19H34O5/c1-2-3-14-23-18(20)12-8-6-4-5-7-9-13-19(21)24-16-17-11-10-15-22-17/h17H,2-16H2,1H3
InChIKeyMGMDAVCFDRXXFT-UHFFFAOYSA-N
XLogP4.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Isopropyl Myristate
CID 8042
Tricaprylin
CID 10850
Isopropyl Palmitate
CID 8907
Tricaprin
CID 69310
Sorbitan monooctadecanoate
CID 16218600
Tripalmitin
CID 11147
Trilaurin
CID 10851
Tristearin
CID 11146
Triheptanoin
CID 69286
Glyceryl Tribehenate
CID 62726
Glycol Distearate
CID 61174
Trimyristin
CID 11148

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 10-O-(oxolan-2-ylmethyl) decanedioate?
The IUPAC name of 1-O-butyl 10-O-(oxolan-2-ylmethyl) decanedioate (CID 91695807) is 1-O-butyl 10-O-(oxolan-2-ylmethyl) decanedioate.
What is the SMILES notation for 1-O-butyl 10-O-(oxolan-2-ylmethyl) decanedioate?
The canonical SMILES for 1-O-butyl 10-O-(oxolan-2-ylmethyl) decanedioate is CCCCOC(=O)CCCCCCCCC(=O)OCC1CCCO1.
What is the InChIKey of 1-O-butyl 10-O-(oxolan-2-ylmethyl) decanedioate?
The InChIKey is MGMDAVCFDRXXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O5/c1-2-3-14-23-18(20)12-8-6-4-5-7-9-13-19(21)24-16-17-11-10-15-22-17/h17H,2-16H2,1H3.
What are the key properties of 1-O-butyl 10-O-(oxolan-2-ylmethyl) decanedioate?
1-O-butyl 10-O-(oxolan-2-ylmethyl) decanedioate has a molecular weight of 342.48 g/mol, XLogP of 4.17, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 10-O-(oxolan-2-ylmethyl) decanedioate is sourced from PubChem (CID 91695807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).