[(3S,6E)-3,7,11-trimethyl-8-oxododeca-1,6,10-trien-3-yl] acetate

C17H26O3 — CID 162921153

IUPAC[(3S,6E)-3,7,11-trimethyl-8-oxododeca-1,6,10-trien-3-yl] acetate
SMILESC=C[C@](C)(CC/C=C(\C)C(=O)CC=C(C)C)OC(C)=O
InChIInChI=1S/C17H26O3/c1-7-17(6,20-15(5)18)12-8-9-14(4)16(19)11-10-13(2)3/h7,9-10H,1,8,11-12H2,2-6H3/b14-9+/t17-/m1/s1
InChIKeyGZQFUVVJSNQSHL-RKCSUWQLSA-N
MW278.39 g/mol
LogP4.15
Rot. Bonds8

About [(3S,6E)-3,7,11-trimethyl-8-oxododeca-1,6,10-trien-3-yl] acetate

[(3S,6E)-3,7,11-trimethyl-8-oxododeca-1,6,10-trien-3-yl] acetate (PubChem CID 162921153) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(3S,6E)-3,7,11-trimethyl-8-oxododeca-1,6,10-trien-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6E)-3,7,11-trimethyl-8-oxododeca-1,6,10-trien-3-yl] acetate
PubChem CID162921153
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(3S,6E)-3,7,11-trimethyl-8-oxododeca-1,6,10-trien-3-yl] acetate
SMILESC=C[C@](C)(CC/C=C(\C)C(=O)CC=C(C)C)OC(C)=O
InChIInChI=1S/C17H26O3/c1-7-17(6,20-15(5)18)12-8-9-14(4)16(19)11-10-13(2)3/h7,9-10H,1,8,11-12H2,2-6H3/b14-9+/t17-/m1/s1
InChIKeyGZQFUVVJSNQSHL-RKCSUWQLSA-N
XLogP4.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Linalyl Acetate
CID 8294
Linalyl isobutyrate
CID 6532
Linalyl propionate
CID 61098
Linalyl isovalerate
CID 240119
Linalyl butyrate
CID 62321
Linalyl valerate
CID 112045
Nerolidyl acetate
CID 5363426
1,6-Nonadien-3-ol, 3,7-dimethyl-, 3-acetate
CID 6434672
Linalyl acetate, (-)-
CID 442474
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, 3-acetate, (3S,6Z)-
CID 6434513
Propanoic acid, 2-methyl-, 1-ethenyl-1,5,9-trimethyl-4,8-decadien-1-yl ester
CID 5363453
Butanoic acid, 2-methyl-, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester
CID 112139

Frequently Asked Questions

What is the IUPAC name of [(3S,6E)-3,7,11-trimethyl-8-oxododeca-1,6,10-trien-3-yl] acetate?
The IUPAC name of [(3S,6E)-3,7,11-trimethyl-8-oxododeca-1,6,10-trien-3-yl] acetate (CID 162921153) is [(3S,6E)-3,7,11-trimethyl-8-oxododeca-1,6,10-trien-3-yl] acetate.
What is the SMILES notation for [(3S,6E)-3,7,11-trimethyl-8-oxododeca-1,6,10-trien-3-yl] acetate?
The canonical SMILES for [(3S,6E)-3,7,11-trimethyl-8-oxododeca-1,6,10-trien-3-yl] acetate is C=C[C@](C)(CC/C=C(\C)C(=O)CC=C(C)C)OC(C)=O.
What is the InChIKey of [(3S,6E)-3,7,11-trimethyl-8-oxododeca-1,6,10-trien-3-yl] acetate?
The InChIKey is GZQFUVVJSNQSHL-RKCSUWQLSA-N. The full InChI is InChI=1S/C17H26O3/c1-7-17(6,20-15(5)18)12-8-9-14(4)16(19)11-10-13(2)3/h7,9-10H,1,8,11-12H2,2-6H3/b14-9+/t17-/m1/s1.
What are the key properties of [(3S,6E)-3,7,11-trimethyl-8-oxododeca-1,6,10-trien-3-yl] acetate?
[(3S,6E)-3,7,11-trimethyl-8-oxododeca-1,6,10-trien-3-yl] acetate has a molecular weight of 278.39 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6E)-3,7,11-trimethyl-8-oxododeca-1,6,10-trien-3-yl] acetate is sourced from PubChem (CID 162921153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).