(5-methyl-2-propan-2-ylhexa-2,4-dienyl) acetate

C12H20O2 — CID 74317416

IUPAC(5-methyl-2-propan-2-ylhexa-2,4-dienyl) acetate
SMILESCC(=O)OCC(=CC=C(C)C)C(C)C
InChIInChI=1S/C12H20O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h6-7,10H,8H2,1-5H3
InChIKeyFJVNLGBXYSHUGD-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.10
Rot. Bonds4

About (5-methyl-2-propan-2-ylhexa-2,4-dienyl) acetate

(5-methyl-2-propan-2-ylhexa-2,4-dienyl) acetate (PubChem CID 74317416) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylhexa-2,4-dienyl) acetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylhexa-2,4-dienyl) acetate
PubChem CID74317416
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(5-methyl-2-propan-2-ylhexa-2,4-dienyl) acetate
SMILESCC(=O)OCC(=CC=C(C)C)C(C)C
InChIInChI=1S/C12H20O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h6-7,10H,8H2,1-5H3
InChIKeyFJVNLGBXYSHUGD-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylhexa-2,4-dienyl) acetate?
The IUPAC name of (5-methyl-2-propan-2-ylhexa-2,4-dienyl) acetate (CID 74317416) is (5-methyl-2-propan-2-ylhexa-2,4-dienyl) acetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylhexa-2,4-dienyl) acetate?
The canonical SMILES for (5-methyl-2-propan-2-ylhexa-2,4-dienyl) acetate is CC(=O)OCC(=CC=C(C)C)C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylhexa-2,4-dienyl) acetate?
The InChIKey is FJVNLGBXYSHUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h6-7,10H,8H2,1-5H3.
What are the key properties of (5-methyl-2-propan-2-ylhexa-2,4-dienyl) acetate?
(5-methyl-2-propan-2-ylhexa-2,4-dienyl) acetate has a molecular weight of 196.29 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylhexa-2,4-dienyl) acetate is sourced from PubChem (CID 74317416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).