ethyl 4-methylpentyl carbonate

C9H18O3 — CID 6421509

IUPACethyl 4-methylpentyl carbonate
SMILESCCOC(=O)OCCCC(C)C
InChIInChI=1S/C9H18O3/c1-4-11-9(10)12-7-5-6-8(2)3/h8H,4-7H2,1-3H3
InChIKeyVIVOWLACDQNCQN-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.60
Rot. Bonds5

About ethyl 4-methylpentyl carbonate

ethyl 4-methylpentyl carbonate (PubChem CID 6421509) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is ethyl 4-methylpentyl carbonate.

Molecular Properties

Compound Nameethyl 4-methylpentyl carbonate
PubChem CID6421509
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Nameethyl 4-methylpentyl carbonate
SMILESCCOC(=O)OCCCC(C)C
InChIInChI=1S/C9H18O3/c1-4-11-9(10)12-7-5-6-8(2)3/h8H,4-7H2,1-3H3
InChIKeyVIVOWLACDQNCQN-UHFFFAOYSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.60
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 ethyl 4-methylpentyl carbonate?
The IUPAC name of ethyl 4-methylpentyl carbonate (CID 6421509) is ethyl 4-methylpentyl carbonate.
What is the SMILES notation for ethyl 4-methylpentyl carbonate?
The canonical SMILES for ethyl 4-methylpentyl carbonate is CCOC(=O)OCCCC(C)C.
What is the InChIKey of ethyl 4-methylpentyl carbonate?
The InChIKey is VIVOWLACDQNCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-11-9(10)12-7-5-6-8(2)3/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 4-methylpentyl carbonate?
ethyl 4-methylpentyl carbonate has a molecular weight of 174.24 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylpentyl carbonate is sourced from PubChem (CID 6421509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).