butyl pentan-2-yl carbonate

C10H20O3 — CID 91692984

IUPACbutyl pentan-2-yl carbonate
SMILESCCCCOC(=O)OC(C)CCC
InChIInChI=1S/C10H20O3/c1-4-6-8-12-10(11)13-9(3)7-5-2/h9H,4-8H2,1-3H3
InChIKeyAQTSKIOUXRDZMS-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.13
Rot. Bonds6

About butyl pentan-2-yl carbonate

butyl pentan-2-yl carbonate (PubChem CID 91692984) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is butyl pentan-2-yl carbonate.

Molecular Properties

Compound Namebutyl pentan-2-yl carbonate
PubChem CID91692984
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Namebutyl pentan-2-yl carbonate
SMILESCCCCOC(=O)OC(C)CCC
InChIInChI=1S/C10H20O3/c1-4-6-8-12-10(11)13-9(3)7-5-2/h9H,4-8H2,1-3H3
InChIKeyAQTSKIOUXRDZMS-UHFFFAOYSA-N
XLogP3.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 butyl pentan-2-yl carbonate?
The IUPAC name of butyl pentan-2-yl carbonate (CID 91692984) is butyl pentan-2-yl carbonate.
What is the SMILES notation for butyl pentan-2-yl carbonate?
The canonical SMILES for butyl pentan-2-yl carbonate is CCCCOC(=O)OC(C)CCC.
What is the InChIKey of butyl pentan-2-yl carbonate?
The InChIKey is AQTSKIOUXRDZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-4-6-8-12-10(11)13-9(3)7-5-2/h9H,4-8H2,1-3H3.
What are the key properties of butyl pentan-2-yl carbonate?
butyl pentan-2-yl carbonate has a molecular weight of 188.27 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl pentan-2-yl carbonate is sourced from PubChem (CID 91692984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).