2-methylpentyl pentyl carbonate

C12H24O3 — CID 129191725

IUPAC2-methylpentyl pentyl carbonate
SMILESCCCCCOC(=O)OCC(C)CCC
InChIInChI=1S/C12H24O3/c1-4-6-7-9-14-12(13)15-10-11(3)8-5-2/h11H,4-10H2,1-3H3
InChIKeyYXPZABFFRSJAAH-UHFFFAOYSA-N
MW216.32 g/mol
LogP3.77
Rot. Bonds8

About 2-methylpentyl pentyl carbonate

2-methylpentyl pentyl carbonate (PubChem CID 129191725) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 2-methylpentyl pentyl carbonate.

Molecular Properties

Compound Name2-methylpentyl pentyl carbonate
PubChem CID129191725
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name2-methylpentyl pentyl carbonate
SMILESCCCCCOC(=O)OCC(C)CCC
InChIInChI=1S/C12H24O3/c1-4-6-7-9-14-12(13)15-10-11(3)8-5-2/h11H,4-10H2,1-3H3
InChIKeyYXPZABFFRSJAAH-UHFFFAOYSA-N
XLogP3.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.77
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

2-methylpropyl pentyl carbonate;propane
CID 159689865
ethanol;2-methylpropyl pentyl carbonate
CID 174542240
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
heptyl octyl carbonate
CID 21498015
butyl pentyl carbonate
CID 545576
dioctyl carbonate
CID 174882674
bis(3-methylhexyl) carbonate
CID 19017004
azane;dioctyl carbonate
CID 174626203
2-ethylhexyl pentadecyl carbonate
CID 91693131
1-O-decyl 3-O-nonyl 2-(4,8-dimethyl-10-octoxycarbonyloxydecyl)propanedioate
CID 141102946
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808

Frequently Asked Questions

What is the IUPAC name of 2-methylpentyl pentyl carbonate?
The IUPAC name of 2-methylpentyl pentyl carbonate (CID 129191725) is 2-methylpentyl pentyl carbonate.
What is the SMILES notation for 2-methylpentyl pentyl carbonate?
The canonical SMILES for 2-methylpentyl pentyl carbonate is CCCCCOC(=O)OCC(C)CCC.
What is the InChIKey of 2-methylpentyl pentyl carbonate?
The InChIKey is YXPZABFFRSJAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-4-6-7-9-14-12(13)15-10-11(3)8-5-2/h11H,4-10H2,1-3H3.
What are the key properties of 2-methylpentyl pentyl carbonate?
2-methylpentyl pentyl carbonate has a molecular weight of 216.32 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentyl pentyl carbonate is sourced from PubChem (CID 129191725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).