3-methylheptan-3-yl acetate

C10H20O2 — CID 91696484

IUPAC3-methylheptan-3-yl acetate
SMILESCCCCC(C)(CC)OC(C)=O
InChIInChI=1S/C10H20O2/c1-5-7-8-10(4,6-2)12-9(3)11/h5-8H2,1-4H3
InChIKeyIPSFZWUZTDNBCL-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.91
Rot. Bonds5

About 3-methylheptan-3-yl acetate

3-methylheptan-3-yl acetate (PubChem CID 91696484) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-methylheptan-3-yl acetate.

Molecular Properties

Compound Name3-methylheptan-3-yl acetate
PubChem CID91696484
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name3-methylheptan-3-yl acetate
SMILESCCCCC(C)(CC)OC(C)=O
InChIInChI=1S/C10H20O2/c1-5-7-8-10(4,6-2)12-9(3)11/h5-8H2,1-4H3
InChIKeyIPSFZWUZTDNBCL-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylheptan-3-yl acetate?
The IUPAC name of 3-methylheptan-3-yl acetate (CID 91696484) is 3-methylheptan-3-yl acetate.
What is the SMILES notation for 3-methylheptan-3-yl acetate?
The canonical SMILES for 3-methylheptan-3-yl acetate is CCCCC(C)(CC)OC(C)=O.
What is the InChIKey of 3-methylheptan-3-yl acetate?
The InChIKey is IPSFZWUZTDNBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-5-7-8-10(4,6-2)12-9(3)11/h5-8H2,1-4H3.
What are the key properties of 3-methylheptan-3-yl acetate?
3-methylheptan-3-yl acetate has a molecular weight of 172.27 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylheptan-3-yl acetate is sourced from PubChem (CID 91696484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).