[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyl-8-oxododeca-2,6,11-trien-4-yl] acetate

C17H26O4 — CID 162896612

IUPAC[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyl-8-oxododeca-2,6,11-trien-4-yl] acetate
SMILESC=C[C@](C)(O)CC(=O)/C=C(\C)C[C@@H](C=C(C)C)OC(C)=O
InChIInChI=1S/C17H26O4/c1-7-17(6,20)11-15(19)9-13(4)10-16(8-12(2)3)21-14(5)18/h7-9,16,20H,1,10-11H2,2-6H3/b13-9+/t16-,17+/m1/s1
InChIKeyIPTYHUPNHDORPF-FIRJTHROSA-N
MW294.39 g/mol
LogP3.12
Rot. Bonds8

About [(4S,6E,10R)-10-hydroxy-2,6,10-trimethyl-8-oxododeca-2,6,11-trien-4-yl] acetate

[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyl-8-oxododeca-2,6,11-trien-4-yl] acetate (PubChem CID 162896612) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is [(4S,6E,10R)-10-hydroxy-2,6,10-trimethyl-8-oxododeca-2,6,11-trien-4-yl] acetate.

Molecular Properties

Compound Name[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyl-8-oxododeca-2,6,11-trien-4-yl] acetate
PubChem CID162896612
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyl-8-oxododeca-2,6,11-trien-4-yl] acetate
SMILESC=C[C@](C)(O)CC(=O)/C=C(\C)C[C@@H](C=C(C)C)OC(C)=O
InChIInChI=1S/C17H26O4/c1-7-17(6,20)11-15(19)9-13(4)10-16(8-12(2)3)21-14(5)18/h7-9,16,20H,1,10-11H2,2-6H3/b13-9+/t16-,17+/m1/s1
InChIKeyIPTYHUPNHDORPF-FIRJTHROSA-N
XLogP3.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,6E,10R)-10-hydroxy-2,6,10-trimethyl-8-oxododeca-2,6,11-trien-4-yl] acetate?
The IUPAC name of [(4S,6E,10R)-10-hydroxy-2,6,10-trimethyl-8-oxododeca-2,6,11-trien-4-yl] acetate (CID 162896612) is [(4S,6E,10R)-10-hydroxy-2,6,10-trimethyl-8-oxododeca-2,6,11-trien-4-yl] acetate.
What is the SMILES notation for [(4S,6E,10R)-10-hydroxy-2,6,10-trimethyl-8-oxododeca-2,6,11-trien-4-yl] acetate?
The canonical SMILES for [(4S,6E,10R)-10-hydroxy-2,6,10-trimethyl-8-oxododeca-2,6,11-trien-4-yl] acetate is C=C[C@](C)(O)CC(=O)/C=C(\C)C[C@@H](C=C(C)C)OC(C)=O.
What is the InChIKey of [(4S,6E,10R)-10-hydroxy-2,6,10-trimethyl-8-oxododeca-2,6,11-trien-4-yl] acetate?
The InChIKey is IPTYHUPNHDORPF-FIRJTHROSA-N. The full InChI is InChI=1S/C17H26O4/c1-7-17(6,20)11-15(19)9-13(4)10-16(8-12(2)3)21-14(5)18/h7-9,16,20H,1,10-11H2,2-6H3/b13-9+/t16-,17+/m1/s1.
What are the key properties of [(4S,6E,10R)-10-hydroxy-2,6,10-trimethyl-8-oxododeca-2,6,11-trien-4-yl] acetate?
[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyl-8-oxododeca-2,6,11-trien-4-yl] acetate has a molecular weight of 294.39 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6E,10R)-10-hydroxy-2,6,10-trimethyl-8-oxododeca-2,6,11-trien-4-yl] acetate is sourced from PubChem (CID 162896612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).