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

C21H38O5 — CID 91695814

IUPAC1-O-hexyl 10-O-(oxolan-2-ylmethyl) decanedioate
SMILESCCCCCCOC(=O)CCCCCCCCC(=O)OCC1CCCO1
InChIInChI=1S/C21H38O5/c1-2-3-4-11-16-25-20(22)14-9-7-5-6-8-10-15-21(23)26-18-19-13-12-17-24-19/h19H,2-18H2,1H3
InChIKeyGGUGOBCEDFCGHR-UHFFFAOYSA-N
MW370.53 g/mol
LogP4.95
Rot. Bonds16

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

1-O-hexyl 10-O-(oxolan-2-ylmethyl) decanedioate (PubChem CID 91695814) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is 1-O-hexyl 10-O-(oxolan-2-ylmethyl) decanedioate.

Molecular Properties

Compound Name1-O-hexyl 10-O-(oxolan-2-ylmethyl) decanedioate
PubChem CID91695814
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Name1-O-hexyl 10-O-(oxolan-2-ylmethyl) decanedioate
SMILESCCCCCCOC(=O)CCCCCCCCC(=O)OCC1CCCO1
InChIInChI=1S/C21H38O5/c1-2-3-4-11-16-25-20(22)14-9-7-5-6-8-10-15-21(23)26-18-19-13-12-17-24-19/h19H,2-18H2,1H3
InChIKeyGGUGOBCEDFCGHR-UHFFFAOYSA-N
XLogP4.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 54.95
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-hexyl 10-O-(oxolan-2-ylmethyl) decanedioate?
The IUPAC name of 1-O-hexyl 10-O-(oxolan-2-ylmethyl) decanedioate (CID 91695814) is 1-O-hexyl 10-O-(oxolan-2-ylmethyl) decanedioate.
What is the SMILES notation for 1-O-hexyl 10-O-(oxolan-2-ylmethyl) decanedioate?
The canonical SMILES for 1-O-hexyl 10-O-(oxolan-2-ylmethyl) decanedioate is CCCCCCOC(=O)CCCCCCCCC(=O)OCC1CCCO1.
What is the InChIKey of 1-O-hexyl 10-O-(oxolan-2-ylmethyl) decanedioate?
The InChIKey is GGUGOBCEDFCGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O5/c1-2-3-4-11-16-25-20(22)14-9-7-5-6-8-10-15-21(23)26-18-19-13-12-17-24-19/h19H,2-18H2,1H3.
What are the key properties of 1-O-hexyl 10-O-(oxolan-2-ylmethyl) decanedioate?
1-O-hexyl 10-O-(oxolan-2-ylmethyl) decanedioate has a molecular weight of 370.53 g/mol, XLogP of 4.95, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 10-O-(oxolan-2-ylmethyl) decanedioate is sourced from PubChem (CID 91695814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).