hexan-3-yl 2-methylpropanoate

C10H20O2 — CID 58579265

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

About hexan-3-yl 2-methylpropanoate

hexan-3-yl 2-methylpropanoate (PubChem CID 58579265) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is hexan-3-yl 2-methylpropanoate.

Molecular Properties

Compound Namehexan-3-yl 2-methylpropanoate
PubChem CID58579265
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Namehexan-3-yl 2-methylpropanoate
SMILESCCCC(CC)OC(=O)C(C)C
InChIInChI=1S/C10H20O2/c1-5-7-9(6-2)12-10(11)8(3)4/h8-9H,5-7H2,1-4H3
InChIKeyVZZDUJNRNFKSFD-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 hexan-3-yl 2-methylpropanoate?
The IUPAC name of hexan-3-yl 2-methylpropanoate (CID 58579265) is hexan-3-yl 2-methylpropanoate.
What is the SMILES notation for hexan-3-yl 2-methylpropanoate?
The canonical SMILES for hexan-3-yl 2-methylpropanoate is CCCC(CC)OC(=O)C(C)C.
What is the InChIKey of hexan-3-yl 2-methylpropanoate?
The InChIKey is VZZDUJNRNFKSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-5-7-9(6-2)12-10(11)8(3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of hexan-3-yl 2-methylpropanoate?
hexan-3-yl 2-methylpropanoate 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 hexan-3-yl 2-methylpropanoate is sourced from PubChem (CID 58579265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).