3-methylnon-5-en-2-yl acetate

C12H22O2 — CID 91134624

IUPAC3-methylnon-5-en-2-yl acetate
SMILESCCCC=CCC(C)C(C)OC(C)=O
InChIInChI=1S/C12H22O2/c1-5-6-7-8-9-10(2)11(3)14-12(4)13/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyINKDJPNDEINVFP-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds6

About 3-methylnon-5-en-2-yl acetate

3-methylnon-5-en-2-yl acetate (PubChem CID 91134624) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-methylnon-5-en-2-yl acetate.

Molecular Properties

Compound Name3-methylnon-5-en-2-yl acetate
PubChem CID91134624
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-methylnon-5-en-2-yl acetate
SMILESCCCC=CCC(C)C(C)OC(C)=O
InChIInChI=1S/C12H22O2/c1-5-6-7-8-9-10(2)11(3)14-12(4)13/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyINKDJPNDEINVFP-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
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

[9-(dimethylamino)-3-methyl-9-oxonon-5-en-2-yl] acetate
CID 91327925
10-acetyloxy-9-methylundec-6-enoic acid
CID 90786945
(E,9R,10S)-10-acetyloxy-9-methylundec-6-enoic acid
CID 90161273
(E,2S,3R)-3-methylnon-5-en-2-ol
CID 122413916
3-methylnon-5-en-2-ol
CID 91526423
3-methylheptan-2-yl acetate
CID 91461140
[(4Z,7Z)-trideca-4,7-dien-2-yl] acetate
CID 91749862
tetradec-10-en-5-yl acetate
CID 54019946
2-aminododec-8-en-3-yl acetate
CID 163107769
(E)-2-methyldec-6-en-3-one
CID 58528187
[(2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-yl] acetate
CID 102043855
[(2S,3R,7R)-3,7-dimethyldodecan-2-yl] acetate
CID 10422564

Frequently Asked Questions

What is the IUPAC name of 3-methylnon-5-en-2-yl acetate?
The IUPAC name of 3-methylnon-5-en-2-yl acetate (CID 91134624) is 3-methylnon-5-en-2-yl acetate.
What is the SMILES notation for 3-methylnon-5-en-2-yl acetate?
The canonical SMILES for 3-methylnon-5-en-2-yl acetate is CCCC=CCC(C)C(C)OC(C)=O.
What is the InChIKey of 3-methylnon-5-en-2-yl acetate?
The InChIKey is INKDJPNDEINVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-6-7-8-9-10(2)11(3)14-12(4)13/h7-8,10-11H,5-6,9H2,1-4H3.
What are the key properties of 3-methylnon-5-en-2-yl acetate?
3-methylnon-5-en-2-yl acetate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylnon-5-en-2-yl acetate is sourced from PubChem (CID 91134624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).