3-methylnon-6-en-3-yl acetate

C12H22O2 — CID 131887994

IUPAC3-methylnon-6-en-3-yl acetate
SMILESCCC=CCCC(C)(CC)OC(C)=O
InChIInChI=1S/C12H22O2/c1-5-7-8-9-10-12(4,6-2)14-11(3)13/h7-8H,5-6,9-10H2,1-4H3
InChIKeyBCOQKKMGIWDGOI-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.46
Rot. Bonds6

About 3-methylnon-6-en-3-yl acetate

3-methylnon-6-en-3-yl acetate (PubChem CID 131887994) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-methylnon-6-en-3-yl acetate.

Molecular Properties

Compound Name3-methylnon-6-en-3-yl acetate
PubChem CID131887994
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-methylnon-6-en-3-yl acetate
SMILESCCC=CCCC(C)(CC)OC(C)=O
InChIInChI=1S/C12H22O2/c1-5-7-8-9-10-12(4,6-2)14-11(3)13/h7-8H,5-6,9-10H2,1-4H3
InChIKeyBCOQKKMGIWDGOI-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1-chloro-2-methylbutan-2-yl) acetate
CID 23269035
4-methylheptan-4-yl acetate
CID 58165665
2,2-dimethyloct-5-enamide
CID 174985624
[(2E,10E)-7,7-dimethyltrideca-2,10-dienyl] acetate
CID 135274081
2-[(E)-2-acetyloxybutan-2-yldiazenyl]butan-2-yl acetate
CID 6436690
5,9-dimethyldeca-3,8-dien-5-yl acetate
CID 167443273
3,7-dimethyloct-6-en-3-yl 3-oxobutanoate
CID 174834791
dimethyl 2,2-bis[(Z)-hex-3-enyl]propanedioate
CID 166006092
diethyl 2,2-bis(hex-3-enyl)propanedioate
CID 139700137
(3-ethyl-4,4,5,5-tetramethylhexan-3-yl) acetate
CID 143331495
acetic acid;[(Z)-hex-3-enyl] acetate
CID 87304527
tert-butyl (E)-2-methylnon-6-enoate
CID 163879727

Frequently Asked Questions

What is the IUPAC name of 3-methylnon-6-en-3-yl acetate?
The IUPAC name of 3-methylnon-6-en-3-yl acetate (CID 131887994) is 3-methylnon-6-en-3-yl acetate.
What is the SMILES notation for 3-methylnon-6-en-3-yl acetate?
The canonical SMILES for 3-methylnon-6-en-3-yl acetate is CCC=CCCC(C)(CC)OC(C)=O.
What is the InChIKey of 3-methylnon-6-en-3-yl acetate?
The InChIKey is BCOQKKMGIWDGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-7-8-9-10-12(4,6-2)14-11(3)13/h7-8H,5-6,9-10H2,1-4H3.
What are the key properties of 3-methylnon-6-en-3-yl acetate?
3-methylnon-6-en-3-yl acetate has a molecular weight of 198.31 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylnon-6-en-3-yl acetate is sourced from PubChem (CID 131887994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).