[(4R,5S)-5,6,6-trimethylhept-1-en-4-yl] acetate

C12H22O2 — CID 15004547

IUPAC[(4R,5S)-5,6,6-trimethylhept-1-en-4-yl] acetate
SMILESC=CC[C@@H](OC(C)=O)[C@@H](C)C(C)(C)C
InChIInChI=1S/C12H22O2/c1-7-8-11(14-10(3)13)9(2)12(4,5)6/h7,9,11H,1,8H2,2-6H3/t9-,11-/m1/s1
InChIKeyAGHZVEYOPKXHNP-MWLCHTKSSA-N
MW198.31 g/mol
LogP3.18
Rot. Bonds4

About [(4R,5S)-5,6,6-trimethylhept-1-en-4-yl] acetate

[(4R,5S)-5,6,6-trimethylhept-1-en-4-yl] acetate (PubChem CID 15004547) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is [(4R,5S)-5,6,6-trimethylhept-1-en-4-yl] acetate.

Molecular Properties

Compound Name[(4R,5S)-5,6,6-trimethylhept-1-en-4-yl] acetate
PubChem CID15004547
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name[(4R,5S)-5,6,6-trimethylhept-1-en-4-yl] acetate
SMILESC=CC[C@@H](OC(C)=O)[C@@H](C)C(C)(C)C
InChIInChI=1S/C12H22O2/c1-7-8-11(14-10(3)13)9(2)12(4,5)6/h7,9,11H,1,8H2,2-6H3/t9-,11-/m1/s1
InChIKeyAGHZVEYOPKXHNP-MWLCHTKSSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.18
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 [(4R,5S)-5,6,6-trimethylhept-1-en-4-yl] acetate?
The IUPAC name of [(4R,5S)-5,6,6-trimethylhept-1-en-4-yl] acetate (CID 15004547) is [(4R,5S)-5,6,6-trimethylhept-1-en-4-yl] acetate.
What is the SMILES notation for [(4R,5S)-5,6,6-trimethylhept-1-en-4-yl] acetate?
The canonical SMILES for [(4R,5S)-5,6,6-trimethylhept-1-en-4-yl] acetate is C=CC[C@@H](OC(C)=O)[C@@H](C)C(C)(C)C.
What is the InChIKey of [(4R,5S)-5,6,6-trimethylhept-1-en-4-yl] acetate?
The InChIKey is AGHZVEYOPKXHNP-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H22O2/c1-7-8-11(14-10(3)13)9(2)12(4,5)6/h7,9,11H,1,8H2,2-6H3/t9-,11-/m1/s1.
What are the key properties of [(4R,5S)-5,6,6-trimethylhept-1-en-4-yl] acetate?
[(4R,5S)-5,6,6-trimethylhept-1-en-4-yl] acetate has a molecular weight of 198.31 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-5,6,6-trimethylhept-1-en-4-yl] acetate is sourced from PubChem (CID 15004547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).