propan-2-yl 2-methylhexanoate

C10H20O2 — CID 14244192

IUPACpropan-2-yl 2-methylhexanoate
SMILESCCCCC(C)C(=O)OC(C)C
InChIInChI=1S/C10H20O2/c1-5-6-7-9(4)10(11)12-8(2)3/h8-9H,5-7H2,1-4H3
InChIKeyDQFDHAVFOPPEAM-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.76
Rot. Bonds5

About propan-2-yl 2-methylhexanoate

propan-2-yl 2-methylhexanoate (PubChem CID 14244192) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is propan-2-yl 2-methylhexanoate.

Molecular Properties

Compound Namepropan-2-yl 2-methylhexanoate
PubChem CID14244192
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Namepropan-2-yl 2-methylhexanoate
SMILESCCCCC(C)C(=O)OC(C)C
InChIInChI=1S/C10H20O2/c1-5-6-7-9(4)10(11)12-8(2)3/h8-9H,5-7H2,1-4H3
InChIKeyDQFDHAVFOPPEAM-UHFFFAOYSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methylhexanoate?
The IUPAC name of propan-2-yl 2-methylhexanoate (CID 14244192) is propan-2-yl 2-methylhexanoate.
What is the SMILES notation for propan-2-yl 2-methylhexanoate?
The canonical SMILES for propan-2-yl 2-methylhexanoate is CCCCC(C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-methylhexanoate?
The InChIKey is DQFDHAVFOPPEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-5-6-7-9(4)10(11)12-8(2)3/h8-9H,5-7H2,1-4H3.
What are the key properties of propan-2-yl 2-methylhexanoate?
propan-2-yl 2-methylhexanoate has a molecular weight of 172.27 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methylhexanoate is sourced from PubChem (CID 14244192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).