[(5Z,9E)-11-hydroxy-3,6,10-trimethyl-2-oxoundeca-5,9-dien-3-yl] acetate;[(Z,10S)-11-hydroxy-3,6,10-trimethyl-2-oxoundec-5-en-3-yl] acetate;methane

C33H58O8 — CID 157489069

IUPAC[(5Z,9E)-11-hydroxy-3,6,10-trimethyl-2-oxoundeca-5,9-dien-3-yl] acetate;[(Z,10S)-11-hydroxy-3,6,10-trimethyl-2-oxoundec-5-en-3-yl] acetate;methane
SMILESC.CC(=O)OC(C)(C/C=C(/C)CC/C=C(\C)CO)C(C)=O.CC(=O)OC(C)(C/C=C(/C)CCC[C@H](C)CO)C(C)=O
InChIInChI=1S/C16H28O4.C16H26O4.CH4/c2*1-12(7-6-8-13(2)11-17)9-10-16(5,14(3)18)20-15(4)19;/h9,13,17H,6-8,10-11H2,1-5H3;8-9,17H,6-7,10-11H2,1-5H3;1H4/b12-9-;12-9-,13-8+;/t13-,16?;;/m0../s1
InChIKeyBXBBQXNPNKHDAF-BPCDNIMTSA-N
MW582.82 g/mol
LogP6.62
Rot. Bonds17

About [(5Z,9E)-11-hydroxy-3,6,10-trimethyl-2-oxoundeca-5,9-dien-3-yl] acetate;[(Z,10S)-11-hydroxy-3,6,10-trimethyl-2-oxoundec-5-en-3-yl] acetate;methane

[(5Z,9E)-11-hydroxy-3,6,10-trimethyl-2-oxoundeca-5,9-dien-3-yl] acetate;[(Z,10S)-11-hydroxy-3,6,10-trimethyl-2-oxoundec-5-en-3-yl] acetate;methane (PubChem CID 157489069) has the molecular formula C33H58O8 and a molecular weight of 582.82 g/mol. Its IUPAC name is [(5Z,9E)-11-hydroxy-3,6,10-trimethyl-2-oxoundeca-5,9-dien-3-yl] acetate;[(Z,10S)-11-hydroxy-3,6,10-trimethyl-2-oxoundec-5-en-3-yl] acetate;methane.

Molecular Properties

Compound Name[(5Z,9E)-11-hydroxy-3,6,10-trimethyl-2-oxoundeca-5,9-dien-3-yl] acetate;[(Z,10S)-11-hydroxy-3,6,10-trimethyl-2-oxoundec-5-en-3-yl] acetate;methane
PubChem CID157489069
Molecular FormulaC33H58O8
Molecular Weight582.82 g/mol
Exact Mass582.41
IUPAC Name[(5Z,9E)-11-hydroxy-3,6,10-trimethyl-2-oxoundeca-5,9-dien-3-yl] acetate;[(Z,10S)-11-hydroxy-3,6,10-trimethyl-2-oxoundec-5-en-3-yl] acetate;methane
SMILESC.CC(=O)OC(C)(C/C=C(/C)CC/C=C(\C)CO)C(C)=O.CC(=O)OC(C)(C/C=C(/C)CCC[C@H](C)CO)C(C)=O
InChIInChI=1S/C16H28O4.C16H26O4.CH4/c2*1-12(7-6-8-13(2)11-17)9-10-16(5,14(3)18)20-15(4)19;/h9,13,17H,6-8,10-11H2,1-5H3;8-9,17H,6-7,10-11H2,1-5H3;1H4/b12-9-;12-9-,13-8+;/t13-,16?;;/m0../s1
InChIKeyBXBBQXNPNKHDAF-BPCDNIMTSA-N
XLogP6.62
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.82
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(5Z,9E)-11-hydroxy-3,6,10-trimethyl-2-oxoundeca-5,9-dien-3-yl] acetate;[(Z,10S)-11-hydroxy-3,6,10-trimethyl-2-oxoundec-5-en-3-yl] acetate;methane with MolForge

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Related Compounds

(Z,9S)-2-acetyl-2-acetyloxy-10-hydroxy-5,9-dimethyldec-4-enoic acid
CID 87732550
3,3-dihydroxy-8,12,16,20-tetramethylhenicos-7-en-4-one
CID 175386593
[(5E,9E)-11-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl] acetate
CID 11043303
3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30-octaen-1-ol
CID 162895181
ethane;N-methoxymethanamine;(6Z,10E,12Z)-2,6,10-trimethyl-12-(propan-2-ylideneamino)tetradeca-6,10,12-trien-1-ol
CID 144859911
2,2-diethoxy-6,10,14-trimethylpentadec-5-ene
CID 150121386
1,2-dihydroxy-7,11,15,19-tetramethylicos-6-en-3-one
CID 175351685
methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840684
(6E,14E,19Z,23S,26Z)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,14,19,26,30-pentaen-3-one
CID 172908729
(10E,14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,14,19,26,30-pentaen-3-one
CID 172908659
[(Z)-3,7,11,15-tetramethylhexadec-2-enyl] (Z)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840687
(E)-2,2,5,9,13-pentamethyltetradec-4-ene
CID 58883085

Frequently Asked Questions

What is the IUPAC name of [(5Z,9E)-11-hydroxy-3,6,10-trimethyl-2-oxoundeca-5,9-dien-3-yl] acetate;[(Z,10S)-11-hydroxy-3,6,10-trimethyl-2-oxoundec-5-en-3-yl] acetate;methane?
The IUPAC name of [(5Z,9E)-11-hydroxy-3,6,10-trimethyl-2-oxoundeca-5,9-dien-3-yl] acetate;[(Z,10S)-11-hydroxy-3,6,10-trimethyl-2-oxoundec-5-en-3-yl] acetate;methane (CID 157489069) is [(5Z,9E)-11-hydroxy-3,6,10-trimethyl-2-oxoundeca-5,9-dien-3-yl] acetate;[(Z,10S)-11-hydroxy-3,6,10-trimethyl-2-oxoundec-5-en-3-yl] acetate;methane.
What is the SMILES notation for [(5Z,9E)-11-hydroxy-3,6,10-trimethyl-2-oxoundeca-5,9-dien-3-yl] acetate;[(Z,10S)-11-hydroxy-3,6,10-trimethyl-2-oxoundec-5-en-3-yl] acetate;methane?
The canonical SMILES for [(5Z,9E)-11-hydroxy-3,6,10-trimethyl-2-oxoundeca-5,9-dien-3-yl] acetate;[(Z,10S)-11-hydroxy-3,6,10-trimethyl-2-oxoundec-5-en-3-yl] acetate;methane is C.CC(=O)OC(C)(C/C=C(/C)CC/C=C(\C)CO)C(C)=O.CC(=O)OC(C)(C/C=C(/C)CCC[C@H](C)CO)C(C)=O.
What is the InChIKey of [(5Z,9E)-11-hydroxy-3,6,10-trimethyl-2-oxoundeca-5,9-dien-3-yl] acetate;[(Z,10S)-11-hydroxy-3,6,10-trimethyl-2-oxoundec-5-en-3-yl] acetate;methane?
The InChIKey is BXBBQXNPNKHDAF-BPCDNIMTSA-N. The full InChI is InChI=1S/C16H28O4.C16H26O4.CH4/c2*1-12(7-6-8-13(2)11-17)9-10-16(5,14(3)18)20-15(4)19;/h9,13,17H,6-8,10-11H2,1-5H3;8-9,17H,6-7,10-11H2,1-5H3;1H4/b12-9-;12-9-,13-8+;/t13-,16?;;/m0../s1.
What are the key properties of [(5Z,9E)-11-hydroxy-3,6,10-trimethyl-2-oxoundeca-5,9-dien-3-yl] acetate;[(Z,10S)-11-hydroxy-3,6,10-trimethyl-2-oxoundec-5-en-3-yl] acetate;methane?
[(5Z,9E)-11-hydroxy-3,6,10-trimethyl-2-oxoundeca-5,9-dien-3-yl] acetate;[(Z,10S)-11-hydroxy-3,6,10-trimethyl-2-oxoundec-5-en-3-yl] acetate;methane has a molecular weight of 582.82 g/mol, XLogP of 6.62, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z,9E)-11-hydroxy-3,6,10-trimethyl-2-oxoundeca-5,9-dien-3-yl] acetate;[(Z,10S)-11-hydroxy-3,6,10-trimethyl-2-oxoundec-5-en-3-yl] acetate;methane is sourced from PubChem (CID 157489069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).