[(E,6S)-2-methyl-6-(7-methyl-1,3-benzodioxol-4-yl)hept-2-enyl] acetate

C18H24O4 — CID 71507544

IUPAC[(E,6S)-2-methyl-6-(7-methyl-1,3-benzodioxol-4-yl)hept-2-enyl] acetate
SMILESCC(=O)OC/C(C)=C/CC[C@H](C)c1ccc(C)c2c1OCO2
InChIInChI=1S/C18H24O4/c1-12(10-20-15(4)19)6-5-7-13(2)16-9-8-14(3)17-18(16)22-11-21-17/h6,8-9,13H,5,7,10-11H2,1-4H3/b12-6+/t13-/m0/s1
InChIKeyAGNLPTWCMUEMIN-UWUHSAQLSA-N
MW304.39 g/mol
LogP4.12
Rot. Bonds6

About [(E,6S)-2-methyl-6-(7-methyl-1,3-benzodioxol-4-yl)hept-2-enyl] acetate

[(E,6S)-2-methyl-6-(7-methyl-1,3-benzodioxol-4-yl)hept-2-enyl] acetate (PubChem CID 71507544) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is [(E,6S)-2-methyl-6-(7-methyl-1,3-benzodioxol-4-yl)hept-2-enyl] acetate.

Molecular Properties

Compound Name[(E,6S)-2-methyl-6-(7-methyl-1,3-benzodioxol-4-yl)hept-2-enyl] acetate
PubChem CID71507544
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name[(E,6S)-2-methyl-6-(7-methyl-1,3-benzodioxol-4-yl)hept-2-enyl] acetate
SMILESCC(=O)OC/C(C)=C/CC[C@H](C)c1ccc(C)c2c1OCO2
InChIInChI=1S/C18H24O4/c1-12(10-20-15(4)19)6-5-7-13(2)16-9-8-14(3)17-18(16)22-11-21-17/h6,8-9,13H,5,7,10-11H2,1-4H3/b12-6+/t13-/m0/s1
InChIKeyAGNLPTWCMUEMIN-UWUHSAQLSA-N
XLogP4.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,6S)-2-methyl-6-(7-methyl-1,3-benzodioxol-4-yl)hept-2-enyl] acetate?
The IUPAC name of [(E,6S)-2-methyl-6-(7-methyl-1,3-benzodioxol-4-yl)hept-2-enyl] acetate (CID 71507544) is [(E,6S)-2-methyl-6-(7-methyl-1,3-benzodioxol-4-yl)hept-2-enyl] acetate.
What is the SMILES notation for [(E,6S)-2-methyl-6-(7-methyl-1,3-benzodioxol-4-yl)hept-2-enyl] acetate?
The canonical SMILES for [(E,6S)-2-methyl-6-(7-methyl-1,3-benzodioxol-4-yl)hept-2-enyl] acetate is CC(=O)OC/C(C)=C/CC[C@H](C)c1ccc(C)c2c1OCO2.
What is the InChIKey of [(E,6S)-2-methyl-6-(7-methyl-1,3-benzodioxol-4-yl)hept-2-enyl] acetate?
The InChIKey is AGNLPTWCMUEMIN-UWUHSAQLSA-N. The full InChI is InChI=1S/C18H24O4/c1-12(10-20-15(4)19)6-5-7-13(2)16-9-8-14(3)17-18(16)22-11-21-17/h6,8-9,13H,5,7,10-11H2,1-4H3/b12-6+/t13-/m0/s1.
What are the key properties of [(E,6S)-2-methyl-6-(7-methyl-1,3-benzodioxol-4-yl)hept-2-enyl] acetate?
[(E,6S)-2-methyl-6-(7-methyl-1,3-benzodioxol-4-yl)hept-2-enyl] acetate has a molecular weight of 304.39 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,6S)-2-methyl-6-(7-methyl-1,3-benzodioxol-4-yl)hept-2-enyl] acetate is sourced from PubChem (CID 71507544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).