hexan-2-yl acetate;methane

C11H28O2 — CID 159910641

IUPAChexan-2-yl acetate;methane
SMILESC.C.C.CCCCC(C)OC(C)=O
InChIInChI=1S/C8H16O2.3CH4/c1-4-5-6-7(2)10-8(3)9;;;/h7H,4-6H2,1-3H3;3*1H4
InChIKeyNXDKPYUCFIUCNB-UHFFFAOYSA-N
MW192.34 g/mol
LogP4.04
Rot. Bonds4

About hexan-2-yl acetate;methane

hexan-2-yl acetate;methane (PubChem CID 159910641) has the molecular formula C11H28O2 and a molecular weight of 192.34 g/mol. Its IUPAC name is hexan-2-yl acetate;methane.

Molecular Properties

Compound Namehexan-2-yl acetate;methane
PubChem CID159910641
Molecular FormulaC11H28O2
Molecular Weight192.34 g/mol
Exact Mass192.21
IUPAC Namehexan-2-yl acetate;methane
SMILESC.C.C.CCCCC(C)OC(C)=O
InChIInChI=1S/C8H16O2.3CH4/c1-4-5-6-7(2)10-8(3)9;;;/h7H,4-6H2,1-3H3;3*1H4
InChIKeyNXDKPYUCFIUCNB-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.34
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

pentacosan-2-yl acetate
CID 173416941
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
1-hexan-2-yloxyethyl acetate
CID 87208887
azane;pentan-2-yl acetate
CID 174372937
hexan-2-yl acetate;3-methoxybutyl acetate
CID 161348178
4-hydroxyoctan-2-yl acetate
CID 21337080
[(Z,2R)-heptadec-8-en-2-yl] acetate
CID 66573257
6-hydroxyhexan-2-yl acetate
CID 15812148
[(2R)-hexan-2-yl] carbonochloridate
CID 124629804
hexan-2-yl propanoate
CID 54289868
hexan-2-yl 2-methyl-3-oxobutanoate
CID 141115221
8-oxoundecan-2-yl acetate
CID 57435735

Frequently Asked Questions

What is the IUPAC name of hexan-2-yl acetate;methane?
The IUPAC name of hexan-2-yl acetate;methane (CID 159910641) is hexan-2-yl acetate;methane.
What is the SMILES notation for hexan-2-yl acetate;methane?
The canonical SMILES for hexan-2-yl acetate;methane is C.C.C.CCCCC(C)OC(C)=O.
What is the InChIKey of hexan-2-yl acetate;methane?
The InChIKey is NXDKPYUCFIUCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.3CH4/c1-4-5-6-7(2)10-8(3)9;;;/h7H,4-6H2,1-3H3;3*1H4.
What are the key properties of hexan-2-yl acetate;methane?
hexan-2-yl acetate;methane has a molecular weight of 192.34 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl acetate;methane is sourced from PubChem (CID 159910641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).