(2-methyl-6-methylideneocta-2,7-dien-4-yl) acetate

C12H18O2 — CID 91750791

IUPAC(2-methyl-6-methylideneocta-2,7-dien-4-yl) acetate
SMILESC=CC(=C)CC(C=C(C)C)OC(C)=O
InChIInChI=1S/C12H18O2/c1-6-10(4)8-12(7-9(2)3)14-11(5)13/h6-7,12H,1,4,8H2,2-3,5H3
InChIKeyZTRGTWAVPUGVON-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.02
Rot. Bonds5

About (2-methyl-6-methylideneocta-2,7-dien-4-yl) acetate

(2-methyl-6-methylideneocta-2,7-dien-4-yl) acetate (PubChem CID 91750791) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (2-methyl-6-methylideneocta-2,7-dien-4-yl) acetate.

Molecular Properties

Compound Name(2-methyl-6-methylideneocta-2,7-dien-4-yl) acetate
PubChem CID91750791
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(2-methyl-6-methylideneocta-2,7-dien-4-yl) acetate
SMILESC=CC(=C)CC(C=C(C)C)OC(C)=O
InChIInChI=1S/C12H18O2/c1-6-10(4)8-12(7-9(2)3)14-11(5)13/h6-7,12H,1,4,8H2,2-3,5H3
InChIKeyZTRGTWAVPUGVON-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-6-methylideneocta-2,7-dien-4-yl) acetate?
The IUPAC name of (2-methyl-6-methylideneocta-2,7-dien-4-yl) acetate (CID 91750791) is (2-methyl-6-methylideneocta-2,7-dien-4-yl) acetate.
What is the SMILES notation for (2-methyl-6-methylideneocta-2,7-dien-4-yl) acetate?
The canonical SMILES for (2-methyl-6-methylideneocta-2,7-dien-4-yl) acetate is C=CC(=C)CC(C=C(C)C)OC(C)=O.
What is the InChIKey of (2-methyl-6-methylideneocta-2,7-dien-4-yl) acetate?
The InChIKey is ZTRGTWAVPUGVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-6-10(4)8-12(7-9(2)3)14-11(5)13/h6-7,12H,1,4,8H2,2-3,5H3.
What are the key properties of (2-methyl-6-methylideneocta-2,7-dien-4-yl) acetate?
(2-methyl-6-methylideneocta-2,7-dien-4-yl) acetate has a molecular weight of 194.27 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-methylideneocta-2,7-dien-4-yl) acetate is sourced from PubChem (CID 91750791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).