[(6E)-3-hydroxy-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-5-yl] acetate

C17H26O4 — CID 102239687

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

About [(6E)-3-hydroxy-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-5-yl] acetate

[(6E)-3-hydroxy-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-5-yl] acetate (PubChem CID 102239687) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is [(6E)-3-hydroxy-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-5-yl] acetate.

Molecular Properties

Compound Name[(6E)-3-hydroxy-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-5-yl] acetate
PubChem CID102239687
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name[(6E)-3-hydroxy-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-5-yl] acetate
SMILESC=CC(C)(O)CC(/C=C(\C)CC(=O)C=C(C)C)OC(C)=O
InChIInChI=1S/C17H26O4/c1-7-17(6,20)11-16(21-14(5)18)10-13(4)9-15(19)8-12(2)3/h7-8,10,16,20H,1,9,11H2,2-6H3/b13-10+
InChIKeyAXXJTACQKRRZET-JLHYYAGUSA-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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Related Compounds

[(6E)-8-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate
CID 14707121
(3,11-dihydroxy-3,7,11-trimethyldodeca-1,6,9-trien-5-yl) acetate
CID 162926781
[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyl-8-oxododeca-2,6,11-trien-4-yl] acetate
CID 162896612
[(6E,8S,10E,12R,14S)-12,14-dihydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate
CID 163101575
(6E,10E,14S)-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-4-one
CID 163027409
[(3R)-pent-1-en-3-yl] acetate
CID 92859949
5-methyl-3-oxohex-4-enoic acid
CID 55300191
[(2E,6E,8R,10S)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trienyl] acetate
CID 10827791
3-acetyloxypent-4-enoic acid
CID 72978320
2-methyl-6-methylideneocta-2,7-dien-4-one
CID 6430826
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,5S,6E,10Z)-12-acetyloxy-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl]oxyoxan-2-yl]methyl acetate
CID 162866311
2,6,10-trimethylundeca-2,6,9-trien-4-one
CID 57093023

Frequently Asked Questions

What is the IUPAC name of [(6E)-3-hydroxy-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-5-yl] acetate?
The IUPAC name of [(6E)-3-hydroxy-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-5-yl] acetate (CID 102239687) is [(6E)-3-hydroxy-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-5-yl] acetate.
What is the SMILES notation for [(6E)-3-hydroxy-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-5-yl] acetate?
The canonical SMILES for [(6E)-3-hydroxy-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-5-yl] acetate is C=CC(C)(O)CC(/C=C(\C)CC(=O)C=C(C)C)OC(C)=O.
What is the InChIKey of [(6E)-3-hydroxy-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-5-yl] acetate?
The InChIKey is AXXJTACQKRRZET-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H26O4/c1-7-17(6,20)11-16(21-14(5)18)10-13(4)9-15(19)8-12(2)3/h7-8,10,16,20H,1,9,11H2,2-6H3/b13-10+.
What are the key properties of [(6E)-3-hydroxy-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-5-yl] acetate?
[(6E)-3-hydroxy-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-5-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 [(6E)-3-hydroxy-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-5-yl] acetate is sourced from PubChem (CID 102239687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).