[(2Z)-6-ethyl-5-methyl-5-propan-2-ylocta-2,7-dien-4-yl] acetate

C16H28O2 — CID 129071112

IUPAC[(2Z)-6-ethyl-5-methyl-5-propan-2-ylocta-2,7-dien-4-yl] acetate
SMILESC=CC(CC)C(C)(C(C)C)C(/C=C\C)OC(C)=O
InChIInChI=1S/C16H28O2/c1-8-11-15(18-13(6)17)16(7,12(4)5)14(9-2)10-3/h8-9,11-12,14-15H,2,10H2,1,3-7H3/b11-8-
InChIKeyVAKNXHNQIVESQB-FLIBITNWSA-N
MW252.40 g/mol
LogP4.37
Rot. Bonds7

About [(2Z)-6-ethyl-5-methyl-5-propan-2-ylocta-2,7-dien-4-yl] acetate

[(2Z)-6-ethyl-5-methyl-5-propan-2-ylocta-2,7-dien-4-yl] acetate (PubChem CID 129071112) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is [(2Z)-6-ethyl-5-methyl-5-propan-2-ylocta-2,7-dien-4-yl] acetate.

Molecular Properties

Compound Name[(2Z)-6-ethyl-5-methyl-5-propan-2-ylocta-2,7-dien-4-yl] acetate
PubChem CID129071112
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name[(2Z)-6-ethyl-5-methyl-5-propan-2-ylocta-2,7-dien-4-yl] acetate
SMILESC=CC(CC)C(C)(C(C)C)C(/C=C\C)OC(C)=O
InChIInChI=1S/C16H28O2/c1-8-11-15(18-13(6)17)16(7,12(4)5)14(9-2)10-3/h8-9,11-12,14-15H,2,10H2,1,3-7H3/b11-8-
InChIKeyVAKNXHNQIVESQB-FLIBITNWSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(2Z)-6-ethyl-5-methyl-5-propan-2-ylocta-2,7-dien-4-yl] acetate?
The IUPAC name of [(2Z)-6-ethyl-5-methyl-5-propan-2-ylocta-2,7-dien-4-yl] acetate (CID 129071112) is [(2Z)-6-ethyl-5-methyl-5-propan-2-ylocta-2,7-dien-4-yl] acetate.
What is the SMILES notation for [(2Z)-6-ethyl-5-methyl-5-propan-2-ylocta-2,7-dien-4-yl] acetate?
The canonical SMILES for [(2Z)-6-ethyl-5-methyl-5-propan-2-ylocta-2,7-dien-4-yl] acetate is C=CC(CC)C(C)(C(C)C)C(/C=C\C)OC(C)=O.
What is the InChIKey of [(2Z)-6-ethyl-5-methyl-5-propan-2-ylocta-2,7-dien-4-yl] acetate?
The InChIKey is VAKNXHNQIVESQB-FLIBITNWSA-N. The full InChI is InChI=1S/C16H28O2/c1-8-11-15(18-13(6)17)16(7,12(4)5)14(9-2)10-3/h8-9,11-12,14-15H,2,10H2,1,3-7H3/b11-8-.
What are the key properties of [(2Z)-6-ethyl-5-methyl-5-propan-2-ylocta-2,7-dien-4-yl] acetate?
[(2Z)-6-ethyl-5-methyl-5-propan-2-ylocta-2,7-dien-4-yl] acetate has a molecular weight of 252.40 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-6-ethyl-5-methyl-5-propan-2-ylocta-2,7-dien-4-yl] acetate is sourced from PubChem (CID 129071112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).