[(3E)-2-methyl-6-methylideneocta-3,7-dien-2-yl] acetate

C12H18O2 — CID 12783294

IUPAC[(3E)-2-methyl-6-methylideneocta-3,7-dien-2-yl] acetate
SMILESC=CC(=C)C/C=C/C(C)(C)OC(C)=O
InChIInChI=1S/C12H18O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6-7,9H,1-2,8H2,3-5H3/b9-7+
InChIKeyNCKUOCDAZZCYLQ-VQHVLOKHSA-N
MW194.27 g/mol
LogP3.02
Rot. Bonds5

About [(3E)-2-methyl-6-methylideneocta-3,7-dien-2-yl] acetate

[(3E)-2-methyl-6-methylideneocta-3,7-dien-2-yl] acetate (PubChem CID 12783294) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is [(3E)-2-methyl-6-methylideneocta-3,7-dien-2-yl] acetate.

Molecular Properties

Compound Name[(3E)-2-methyl-6-methylideneocta-3,7-dien-2-yl] acetate
PubChem CID12783294
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name[(3E)-2-methyl-6-methylideneocta-3,7-dien-2-yl] acetate
SMILESC=CC(=C)C/C=C/C(C)(C)OC(C)=O
InChIInChI=1S/C12H18O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6-7,9H,1-2,8H2,3-5H3/b9-7+
InChIKeyNCKUOCDAZZCYLQ-VQHVLOKHSA-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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Related Compounds

[(E)-2-methylpent-3-en-2-yl] acetate
CID 177097453
(4-bromo-2-methylbut-3-en-2-yl) acetate
CID 173442263
(3E)-2,2-dimethyl-6-methylideneocta-3,7-dienenitrile
CID 139481114
[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl] acetate
CID 11054827
1-iodo-4-methylidenehexa-1,5-diene
CID 173281600
2,3,3-tri(prop-2-enoyloxy)butan-2-yl prop-2-enoate
CID 141152964
(7-hydroperoxy-3,7-dimethylocta-2,5-dienyl) acetate
CID 162873197
2-methyl-6-methylideneocta-2,7-dien-4-one
CID 6430826
(3,7-dimethyl-6-oxoocta-1,7-dien-3-yl) acetate
CID 78065069
tert-butyl acetate
CID 159704758
(1-hydroxy-3-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate
CID 174742052
2-methylbut-3-en-2-yl 2-chloroprop-2-enoate
CID 139744898

Frequently Asked Questions

What is the IUPAC name of [(3E)-2-methyl-6-methylideneocta-3,7-dien-2-yl] acetate?
The IUPAC name of [(3E)-2-methyl-6-methylideneocta-3,7-dien-2-yl] acetate (CID 12783294) is [(3E)-2-methyl-6-methylideneocta-3,7-dien-2-yl] acetate.
What is the SMILES notation for [(3E)-2-methyl-6-methylideneocta-3,7-dien-2-yl] acetate?
The canonical SMILES for [(3E)-2-methyl-6-methylideneocta-3,7-dien-2-yl] acetate is C=CC(=C)C/C=C/C(C)(C)OC(C)=O.
What is the InChIKey of [(3E)-2-methyl-6-methylideneocta-3,7-dien-2-yl] acetate?
The InChIKey is NCKUOCDAZZCYLQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H18O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6-7,9H,1-2,8H2,3-5H3/b9-7+.
What are the key properties of [(3E)-2-methyl-6-methylideneocta-3,7-dien-2-yl] acetate?
[(3E)-2-methyl-6-methylideneocta-3,7-dien-2-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 [(3E)-2-methyl-6-methylideneocta-3,7-dien-2-yl] acetate is sourced from PubChem (CID 12783294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).