3-[5-(3,3-dimethylbutan-2-yl)-2-pentyloxolan-3-yl]oxypropane-1,2-diol

C18H36O4 — CID 58426122

IUPAC3-[5-(3,3-dimethylbutan-2-yl)-2-pentyloxolan-3-yl]oxypropane-1,2-diol
SMILESCCCCCC1OC(C(C)C(C)(C)C)CC1OCC(O)CO
InChIInChI=1S/C18H36O4/c1-6-7-8-9-15-17(21-12-14(20)11-19)10-16(22-15)13(2)18(3,4)5/h13-17,19-20H,6-12H2,1-5H3
InChIKeyFJIUXQJZPWDBDW-UHFFFAOYSA-N
MW316.48 g/mol
LogP3.14
Rot. Bonds9

About 3-[5-(3,3-dimethylbutan-2-yl)-2-pentyloxolan-3-yl]oxypropane-1,2-diol

3-[5-(3,3-dimethylbutan-2-yl)-2-pentyloxolan-3-yl]oxypropane-1,2-diol (PubChem CID 58426122) has the molecular formula C18H36O4 and a molecular weight of 316.48 g/mol. Its IUPAC name is 3-[5-(3,3-dimethylbutan-2-yl)-2-pentyloxolan-3-yl]oxypropane-1,2-diol.

Molecular Properties

Compound Name3-[5-(3,3-dimethylbutan-2-yl)-2-pentyloxolan-3-yl]oxypropane-1,2-diol
PubChem CID58426122
Molecular FormulaC18H36O4
Molecular Weight316.48 g/mol
Exact Mass316.26
IUPAC Name3-[5-(3,3-dimethylbutan-2-yl)-2-pentyloxolan-3-yl]oxypropane-1,2-diol
SMILESCCCCCC1OC(C(C)C(C)(C)C)CC1OCC(O)CO
InChIInChI=1S/C18H36O4/c1-6-7-8-9-15-17(21-12-14(20)11-19)10-16(22-15)13(2)18(3,4)5/h13-17,19-20H,6-12H2,1-5H3
InChIKeyFJIUXQJZPWDBDW-UHFFFAOYSA-N
XLogP3.14
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.48
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,3-dimethylbutan-2-yl)-2-pentyloxolan-3-yl]oxypropane-1,2-diol?
The IUPAC name of 3-[5-(3,3-dimethylbutan-2-yl)-2-pentyloxolan-3-yl]oxypropane-1,2-diol (CID 58426122) is 3-[5-(3,3-dimethylbutan-2-yl)-2-pentyloxolan-3-yl]oxypropane-1,2-diol.
What is the SMILES notation for 3-[5-(3,3-dimethylbutan-2-yl)-2-pentyloxolan-3-yl]oxypropane-1,2-diol?
The canonical SMILES for 3-[5-(3,3-dimethylbutan-2-yl)-2-pentyloxolan-3-yl]oxypropane-1,2-diol is CCCCCC1OC(C(C)C(C)(C)C)CC1OCC(O)CO.
What is the InChIKey of 3-[5-(3,3-dimethylbutan-2-yl)-2-pentyloxolan-3-yl]oxypropane-1,2-diol?
The InChIKey is FJIUXQJZPWDBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4/c1-6-7-8-9-15-17(21-12-14(20)11-19)10-16(22-15)13(2)18(3,4)5/h13-17,19-20H,6-12H2,1-5H3.
What are the key properties of 3-[5-(3,3-dimethylbutan-2-yl)-2-pentyloxolan-3-yl]oxypropane-1,2-diol?
3-[5-(3,3-dimethylbutan-2-yl)-2-pentyloxolan-3-yl]oxypropane-1,2-diol has a molecular weight of 316.48 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,3-dimethylbutan-2-yl)-2-pentyloxolan-3-yl]oxypropane-1,2-diol is sourced from PubChem (CID 58426122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).