4-methylpentyl carbonate

C7H13O3- — CID 19420106

IUPAC4-methylpentyl carbonate
SMILESCC(C)CCCOC(=O)[O-]
InChIInChI=1S/C7H14O3/c1-6(2)4-3-5-10-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/p-1
InChIKeyWFZPAFYKCYAYRX-UHFFFAOYSA-M
MW145.18 g/mol
LogP0.78
Rot. Bonds4

About 4-methylpentyl carbonate

4-methylpentyl carbonate (PubChem CID 19420106) has the molecular formula C7H13O3- and a molecular weight of 145.18 g/mol. Its IUPAC name is 4-methylpentyl carbonate.

Molecular Properties

Compound Name4-methylpentyl carbonate
PubChem CID19420106
Molecular FormulaC7H13O3-
Molecular Weight145.18 g/mol
Exact Mass145.09
IUPAC Name4-methylpentyl carbonate
SMILESCC(C)CCCOC(=O)[O-]
InChIInChI=1S/C7H14O3/c1-6(2)4-3-5-10-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/p-1
InChIKeyWFZPAFYKCYAYRX-UHFFFAOYSA-M
XLogP0.78
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 50.78
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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Related Compounds

bis(4-methylpentyl) oxalate
CID 6420411
dilithium;4-carboxylatooxybutyl carbonate
CID 101151816
bis(4-methylpentyl) heptadecanedioate
CID 87117081
bis(8-methylnonyl) carbonate
CID 23302119
bis(14-methylpentadecyl) oxalate
CID 88541014
4-methylpentyl 16-methylheptadecanoate
CID 118937191
4-methylpentyl 2-amino-4-methylpentanoate
CID 61304078
4-methylpentyl N-chlorosulfonylcarbamate
CID 116519944
6-methylheptyl acetate
CID 175958030
16-methylheptadecyl carbamate
CID 175072884
14-methylpentadecyl carbamate
CID 175375850
4-methylpentyl (Z)-2-hydroxybut-2-enoate
CID 174543688

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl carbonate?
The IUPAC name of 4-methylpentyl carbonate (CID 19420106) is 4-methylpentyl carbonate.
What is the SMILES notation for 4-methylpentyl carbonate?
The canonical SMILES for 4-methylpentyl carbonate is CC(C)CCCOC(=O)[O-].
What is the InChIKey of 4-methylpentyl carbonate?
The InChIKey is WFZPAFYKCYAYRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14O3/c1-6(2)4-3-5-10-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/p-1.
What are the key properties of 4-methylpentyl carbonate?
4-methylpentyl carbonate has a molecular weight of 145.18 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl carbonate is sourced from PubChem (CID 19420106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).