3-methylheptan-2-yl acetate

C10H20O2 — CID 91461140

IUPAC3-methylheptan-2-yl acetate
SMILESCCCCC(C)C(C)OC(C)=O
InChIInChI=1S/C10H20O2/c1-5-6-7-8(2)9(3)12-10(4)11/h8-9H,5-7H2,1-4H3
InChIKeyMXONPTZXFJPGAM-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.76
Rot. Bonds5

About 3-methylheptan-2-yl acetate

3-methylheptan-2-yl acetate (PubChem CID 91461140) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-methylheptan-2-yl acetate.

Molecular Properties

Compound Name3-methylheptan-2-yl acetate
PubChem CID91461140
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name3-methylheptan-2-yl acetate
SMILESCCCCC(C)C(C)OC(C)=O
InChIInChI=1S/C10H20O2/c1-5-6-7-8(2)9(3)12-10(4)11/h8-9H,5-7H2,1-4H3
InChIKeyMXONPTZXFJPGAM-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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Related Compounds

[(2R,3R,7R,9R)-3,7,9-trimethyltridecan-2-yl] acetate
CID 100979695
[(2R,3S,7R,9R)-3,7,9-trimethyltridecan-2-yl] acetate
CID 100979703
[(2S,3S,7R,9S)-3,7,9-trimethyltridecan-2-yl] acetate
CID 87224959
[(2S,3R,7R)-3,7-dimethyldodecan-2-yl] acetate
CID 10422564
ethyl 6-acetyloxy-5-methylheptanoate
CID 91156988
hexan-2-yl acetate;methane
CID 159910641
3-hydroxyoctan-2-yl acetate
CID 141290768
1-hexan-2-yloxyethyl acetate
CID 87208887
1-methoxypentyl acetate
CID 18000534
3-methyldecan-2-yl 2,2-dimethylpropanoate
CID 118141002
pentacosan-2-yl acetate
CID 173416941
4-hydroxyoctan-2-yl acetate
CID 21337080

Frequently Asked Questions

What is the IUPAC name of 3-methylheptan-2-yl acetate?
The IUPAC name of 3-methylheptan-2-yl acetate (CID 91461140) is 3-methylheptan-2-yl acetate.
What is the SMILES notation for 3-methylheptan-2-yl acetate?
The canonical SMILES for 3-methylheptan-2-yl acetate is CCCCC(C)C(C)OC(C)=O.
What is the InChIKey of 3-methylheptan-2-yl acetate?
The InChIKey is MXONPTZXFJPGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-5-6-7-8(2)9(3)12-10(4)11/h8-9H,5-7H2,1-4H3.
What are the key properties of 3-methylheptan-2-yl acetate?
3-methylheptan-2-yl acetate 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 3-methylheptan-2-yl acetate is sourced from PubChem (CID 91461140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).