pentan-3-yloxymethyl propan-2-yl carbonate

C10H20O4 — CID 89141057

IUPACpentan-3-yloxymethyl propan-2-yl carbonate
SMILESCCC(CC)OCOC(=O)OC(C)C
InChIInChI=1S/C10H20O4/c1-5-9(6-2)12-7-13-10(11)14-8(3)4/h8-9H,5-7H2,1-4H3
InChIKeyNMHVKBTUPJHAPS-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.71
Rot. Bonds6

About pentan-3-yloxymethyl propan-2-yl carbonate

pentan-3-yloxymethyl propan-2-yl carbonate (PubChem CID 89141057) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is pentan-3-yloxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Namepentan-3-yloxymethyl propan-2-yl carbonate
PubChem CID89141057
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Namepentan-3-yloxymethyl propan-2-yl carbonate
SMILESCCC(CC)OCOC(=O)OC(C)C
InChIInChI=1S/C10H20O4/c1-5-9(6-2)12-7-13-10(11)14-8(3)4/h8-9H,5-7H2,1-4H3
InChIKeyNMHVKBTUPJHAPS-UHFFFAOYSA-N
XLogP2.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentan-3-yloxymethyl propan-2-yl carbonate?
The IUPAC name of pentan-3-yloxymethyl propan-2-yl carbonate (CID 89141057) is pentan-3-yloxymethyl propan-2-yl carbonate.
What is the SMILES notation for pentan-3-yloxymethyl propan-2-yl carbonate?
The canonical SMILES for pentan-3-yloxymethyl propan-2-yl carbonate is CCC(CC)OCOC(=O)OC(C)C.
What is the InChIKey of pentan-3-yloxymethyl propan-2-yl carbonate?
The InChIKey is NMHVKBTUPJHAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4/c1-5-9(6-2)12-7-13-10(11)14-8(3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of pentan-3-yloxymethyl propan-2-yl carbonate?
pentan-3-yloxymethyl propan-2-yl carbonate has a molecular weight of 204.27 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yloxymethyl propan-2-yl carbonate is sourced from PubChem (CID 89141057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).