methyl 4-methylpentyl carbonate

C8H16O3 — CID 6421219

IUPACmethyl 4-methylpentyl carbonate
SMILESCOC(=O)OCCCC(C)C
InChIInChI=1S/C8H16O3/c1-7(2)5-4-6-11-8(9)10-3/h7H,4-6H2,1-3H3
InChIKeyJNYSMVUKFJENOJ-UHFFFAOYSA-N
MW160.21 g/mol
LogP2.21
Rot. Bonds4

About methyl 4-methylpentyl carbonate

methyl 4-methylpentyl carbonate (PubChem CID 6421219) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is methyl 4-methylpentyl carbonate.

Molecular Properties

Compound Namemethyl 4-methylpentyl carbonate
PubChem CID6421219
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Namemethyl 4-methylpentyl carbonate
SMILESCOC(=O)OCCCC(C)C
InChIInChI=1S/C8H16O3/c1-7(2)5-4-6-11-8(9)10-3/h7H,4-6H2,1-3H3
InChIKeyJNYSMVUKFJENOJ-UHFFFAOYSA-N
XLogP2.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 52.21
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 methyl 4-methylpentyl carbonate?
The IUPAC name of methyl 4-methylpentyl carbonate (CID 6421219) is methyl 4-methylpentyl carbonate.
What is the SMILES notation for methyl 4-methylpentyl carbonate?
The canonical SMILES for methyl 4-methylpentyl carbonate is COC(=O)OCCCC(C)C.
What is the InChIKey of methyl 4-methylpentyl carbonate?
The InChIKey is JNYSMVUKFJENOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-7(2)5-4-6-11-8(9)10-3/h7H,4-6H2,1-3H3.
What are the key properties of methyl 4-methylpentyl carbonate?
methyl 4-methylpentyl carbonate has a molecular weight of 160.21 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylpentyl carbonate is sourced from PubChem (CID 6421219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).