2-methylpropyl hexanoate;2-methylpropyl 2-methylpentanoate

C20H40O4 — CID 87594188

IUPAC2-methylpropyl hexanoate;2-methylpropyl 2-methylpentanoate
SMILESCCCC(C)C(=O)OCC(C)C.CCCCCC(=O)OCC(C)C
InChIInChI=1S/2C10H20O2/c1-5-6-9(4)10(11)12-7-8(2)3;1-4-5-6-7-10(11)12-8-9(2)3/h8-9H,5-7H2,1-4H3;9H,4-8H2,1-3H3
InChIKeyCSSJZOCADGFRMY-UHFFFAOYSA-N
MW344.54 g/mol
LogP5.39
Rot. Bonds11

About 2-methylpropyl hexanoate;2-methylpropyl 2-methylpentanoate

2-methylpropyl hexanoate;2-methylpropyl 2-methylpentanoate (PubChem CID 87594188) has the molecular formula C20H40O4 and a molecular weight of 344.54 g/mol. Its IUPAC name is 2-methylpropyl hexanoate;2-methylpropyl 2-methylpentanoate.

Molecular Properties

Compound Name2-methylpropyl hexanoate;2-methylpropyl 2-methylpentanoate
PubChem CID87594188
Molecular FormulaC20H40O4
Molecular Weight344.54 g/mol
Exact Mass344.29
IUPAC Name2-methylpropyl hexanoate;2-methylpropyl 2-methylpentanoate
SMILESCCCC(C)C(=O)OCC(C)C.CCCCCC(=O)OCC(C)C
InChIInChI=1S/2C10H20O2/c1-5-6-9(4)10(11)12-7-8(2)3;1-4-5-6-7-10(11)12-8-9(2)3/h8-9H,5-7H2,1-4H3;9H,4-8H2,1-3H3
InChIKeyCSSJZOCADGFRMY-UHFFFAOYSA-N
XLogP5.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-O-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate
CID 91718206
2-methylundecyl undecanoate
CID 71429255
(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499
sodium;hydride;2-methylpentanoyl undecanoate
CID 174060534
6-O-heptan-3-yl 1-O-(2-methylpropyl) hexanedioate
CID 91713849
2-methylpropyl 2-octadecanoyloxyoctadecanoate
CID 139602810
2-hydroxypentyl hexadecanoate
CID 178043487
2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
1-O-hexyl 4-O-(2-methylpropyl) butanedioate
CID 91701616
2-dodecanoyloxypropyl pentadecanoate
CID 74829220

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl hexanoate;2-methylpropyl 2-methylpentanoate?
The IUPAC name of 2-methylpropyl hexanoate;2-methylpropyl 2-methylpentanoate (CID 87594188) is 2-methylpropyl hexanoate;2-methylpropyl 2-methylpentanoate.
What is the SMILES notation for 2-methylpropyl hexanoate;2-methylpropyl 2-methylpentanoate?
The canonical SMILES for 2-methylpropyl hexanoate;2-methylpropyl 2-methylpentanoate is CCCC(C)C(=O)OCC(C)C.CCCCCC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl hexanoate;2-methylpropyl 2-methylpentanoate?
The InChIKey is CSSJZOCADGFRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H20O2/c1-5-6-9(4)10(11)12-7-8(2)3;1-4-5-6-7-10(11)12-8-9(2)3/h8-9H,5-7H2,1-4H3;9H,4-8H2,1-3H3.
What are the key properties of 2-methylpropyl hexanoate;2-methylpropyl 2-methylpentanoate?
2-methylpropyl hexanoate;2-methylpropyl 2-methylpentanoate has a molecular weight of 344.54 g/mol, XLogP of 5.39, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl hexanoate;2-methylpropyl 2-methylpentanoate is sourced from PubChem (CID 87594188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).