[(3R,6E,9E)-11-hydroperoxy-3,7,11-trimethyl-8-oxododeca-1,6,9-trien-3-yl] acetate

C17H26O5 — CID 163013830

IUPAC[(3R,6E,9E)-11-hydroperoxy-3,7,11-trimethyl-8-oxododeca-1,6,9-trien-3-yl] acetate
SMILESC=C[C@@](C)(CC/C=C(\C)C(=O)/C=C/C(C)(C)OO)OC(C)=O
InChIInChI=1S/C17H26O5/c1-7-17(6,21-14(3)18)11-8-9-13(2)15(19)10-12-16(4,5)22-20/h7,9-10,12,20H,1,8,11H2,2-6H3/b12-10+,13-9+/t17-/m0/s1
InChIKeyBCZPLJUGHXOZHA-ACDAQGQLSA-N
MW310.39 g/mol
LogP3.61
Rot. Bonds9

About [(3R,6E,9E)-11-hydroperoxy-3,7,11-trimethyl-8-oxododeca-1,6,9-trien-3-yl] acetate

[(3R,6E,9E)-11-hydroperoxy-3,7,11-trimethyl-8-oxododeca-1,6,9-trien-3-yl] acetate (PubChem CID 163013830) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is [(3R,6E,9E)-11-hydroperoxy-3,7,11-trimethyl-8-oxododeca-1,6,9-trien-3-yl] acetate.

Molecular Properties

Compound Name[(3R,6E,9E)-11-hydroperoxy-3,7,11-trimethyl-8-oxododeca-1,6,9-trien-3-yl] acetate
PubChem CID163013830
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name[(3R,6E,9E)-11-hydroperoxy-3,7,11-trimethyl-8-oxododeca-1,6,9-trien-3-yl] acetate
SMILESC=C[C@@](C)(CC/C=C(\C)C(=O)/C=C/C(C)(C)OO)OC(C)=O
InChIInChI=1S/C17H26O5/c1-7-17(6,21-14(3)18)11-8-9-13(2)15(19)10-12-16(4,5)22-20/h7,9-10,12,20H,1,8,11H2,2-6H3/b12-10+,13-9+/t17-/m0/s1
InChIKeyBCZPLJUGHXOZHA-ACDAQGQLSA-N
XLogP3.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(3R,6E,9E)-11-hydroperoxy-3,7,11-trimethyl-8-oxododeca-1,6,9-trien-3-yl] acetate with MolForge

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Related Compounds

1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, 3-propanoate
CID 81573
1-Acetoxy-7-hydroperoxy-3,7-dimethyl-2E,5E-octadien-4-one
CID 13855815
[(3S,6E)-3,7,11-trimethyl-8-oxododeca-1,6,10-trien-3-yl] acetate
CID 162921153
(3E,5R,6E,9E,13S)-5-hydroxy-5,9,13-trimethyl-1-oxacyclotetradeca-3,6,9-triene-2,8-dione
CID 163107396
(4E)-1,5,9-Trimethyl-1-vinyl-4,8-decadienyl propionate
CID 5357158
(5R)-5-methyl-5-(4-methylpent-3-enyl)furan-2-one
CID 101897151
[(2Z,6E,10S)-10-hydroxy-2,10-dimethyldodeca-2,6,11-trienyl] (Z)-2-methylbut-2-enoate
CID 163087966
methyl (E)-4-[(Z)-5-fluoro-2,8,8-trimethyl-7-oxonon-5-en-2-yl]oxybut-2-enoate
CID 129033357
1,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, propanoate
CID 5365021
methyl (2E)-6-acetyloxy-2,6-dimethylocta-2,7-dienoate
CID 11287909
ditert-butyl (2E,7E)-nona-2,7-dienedioate
CID 12172456
3,7-Dimethylocta-1,6-dien-3-yl prop-2-enoate
CID 15319663

Frequently Asked Questions

What is the IUPAC name of [(3R,6E,9E)-11-hydroperoxy-3,7,11-trimethyl-8-oxododeca-1,6,9-trien-3-yl] acetate?
The IUPAC name of [(3R,6E,9E)-11-hydroperoxy-3,7,11-trimethyl-8-oxododeca-1,6,9-trien-3-yl] acetate (CID 163013830) is [(3R,6E,9E)-11-hydroperoxy-3,7,11-trimethyl-8-oxododeca-1,6,9-trien-3-yl] acetate.
What is the SMILES notation for [(3R,6E,9E)-11-hydroperoxy-3,7,11-trimethyl-8-oxododeca-1,6,9-trien-3-yl] acetate?
The canonical SMILES for [(3R,6E,9E)-11-hydroperoxy-3,7,11-trimethyl-8-oxododeca-1,6,9-trien-3-yl] acetate is C=C[C@@](C)(CC/C=C(\C)C(=O)/C=C/C(C)(C)OO)OC(C)=O.
What is the InChIKey of [(3R,6E,9E)-11-hydroperoxy-3,7,11-trimethyl-8-oxododeca-1,6,9-trien-3-yl] acetate?
The InChIKey is BCZPLJUGHXOZHA-ACDAQGQLSA-N. The full InChI is InChI=1S/C17H26O5/c1-7-17(6,21-14(3)18)11-8-9-13(2)15(19)10-12-16(4,5)22-20/h7,9-10,12,20H,1,8,11H2,2-6H3/b12-10+,13-9+/t17-/m0/s1.
What are the key properties of [(3R,6E,9E)-11-hydroperoxy-3,7,11-trimethyl-8-oxododeca-1,6,9-trien-3-yl] acetate?
[(3R,6E,9E)-11-hydroperoxy-3,7,11-trimethyl-8-oxododeca-1,6,9-trien-3-yl] acetate has a molecular weight of 310.39 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6E,9E)-11-hydroperoxy-3,7,11-trimethyl-8-oxododeca-1,6,9-trien-3-yl] acetate is sourced from PubChem (CID 163013830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).