[(E,4S,5R,8R)-4,6,8-trimethyl-3-oxoundec-6-en-5-yl] propanoate

C17H30O3 — CID 163021824

IUPAC[(E,4S,5R,8R)-4,6,8-trimethyl-3-oxoundec-6-en-5-yl] propanoate
SMILESCCC[C@@H](C)/C=C(\C)[C@H](OC(=O)CC)[C@H](C)C(=O)CC
InChIInChI=1S/C17H30O3/c1-7-10-12(4)11-13(5)17(20-16(19)9-3)14(6)15(18)8-2/h11-12,14,17H,7-10H2,1-6H3/b13-11+/t12-,14-,17+/m1/s1
InChIKeyYTCLMGGWKSDFLX-DCXCWAKPSA-N
MW282.42 g/mol
LogP4.31
Rot. Bonds9

About [(E,4S,5R,8R)-4,6,8-trimethyl-3-oxoundec-6-en-5-yl] propanoate

[(E,4S,5R,8R)-4,6,8-trimethyl-3-oxoundec-6-en-5-yl] propanoate (PubChem CID 163021824) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is [(E,4S,5R,8R)-4,6,8-trimethyl-3-oxoundec-6-en-5-yl] propanoate.

Molecular Properties

Compound Name[(E,4S,5R,8R)-4,6,8-trimethyl-3-oxoundec-6-en-5-yl] propanoate
PubChem CID163021824
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name[(E,4S,5R,8R)-4,6,8-trimethyl-3-oxoundec-6-en-5-yl] propanoate
SMILESCCC[C@@H](C)/C=C(\C)[C@H](OC(=O)CC)[C@H](C)C(=O)CC
InChIInChI=1S/C17H30O3/c1-7-10-12(4)11-13(5)17(20-16(19)9-3)14(6)15(18)8-2/h11-12,14,17H,7-10H2,1-6H3/b13-11+/t12-,14-,17+/m1/s1
InChIKeyYTCLMGGWKSDFLX-DCXCWAKPSA-N
XLogP4.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,4S,5R,8R)-4,6,8-trimethyl-3-oxoundec-6-en-5-yl] propanoate?
The IUPAC name of [(E,4S,5R,8R)-4,6,8-trimethyl-3-oxoundec-6-en-5-yl] propanoate (CID 163021824) is [(E,4S,5R,8R)-4,6,8-trimethyl-3-oxoundec-6-en-5-yl] propanoate.
What is the SMILES notation for [(E,4S,5R,8R)-4,6,8-trimethyl-3-oxoundec-6-en-5-yl] propanoate?
The canonical SMILES for [(E,4S,5R,8R)-4,6,8-trimethyl-3-oxoundec-6-en-5-yl] propanoate is CCC[C@@H](C)/C=C(\C)[C@H](OC(=O)CC)[C@H](C)C(=O)CC.
What is the InChIKey of [(E,4S,5R,8R)-4,6,8-trimethyl-3-oxoundec-6-en-5-yl] propanoate?
The InChIKey is YTCLMGGWKSDFLX-DCXCWAKPSA-N. The full InChI is InChI=1S/C17H30O3/c1-7-10-12(4)11-13(5)17(20-16(19)9-3)14(6)15(18)8-2/h11-12,14,17H,7-10H2,1-6H3/b13-11+/t12-,14-,17+/m1/s1.
What are the key properties of [(E,4S,5R,8R)-4,6,8-trimethyl-3-oxoundec-6-en-5-yl] propanoate?
[(E,4S,5R,8R)-4,6,8-trimethyl-3-oxoundec-6-en-5-yl] propanoate has a molecular weight of 282.42 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4S,5R,8R)-4,6,8-trimethyl-3-oxoundec-6-en-5-yl] propanoate is sourced from PubChem (CID 163021824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).