(E,3S,6R,10S,12R)-6-ethyl-3-hydroxy-12-methoxy-2,8,10-trimethyltetradec-7-en-5-one

C20H38O3 — CID 121475534

IUPAC(E,3S,6R,10S,12R)-6-ethyl-3-hydroxy-12-methoxy-2,8,10-trimethyltetradec-7-en-5-one
SMILESCC[C@H](C[C@@H](C)C/C(C)=C/[C@@H](CC)C(=O)C[C@H](O)C(C)C)OC
InChIInChI=1S/C20H38O3/c1-8-17(20(22)13-19(21)14(3)4)11-15(5)10-16(6)12-18(9-2)23-7/h11,14,16-19,21H,8-10,12-13H2,1-7H3/b15-11+/t16-,17+,18+,19-/m0/s1
InChIKeyDTFALSWTTYDLLI-DEJOKYMKSA-N
MW326.52 g/mol
LogP4.78
Rot. Bonds12

About (E,3S,6R,10S,12R)-6-ethyl-3-hydroxy-12-methoxy-2,8,10-trimethyltetradec-7-en-5-one

(E,3S,6R,10S,12R)-6-ethyl-3-hydroxy-12-methoxy-2,8,10-trimethyltetradec-7-en-5-one (PubChem CID 121475534) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is (E,3S,6R,10S,12R)-6-ethyl-3-hydroxy-12-methoxy-2,8,10-trimethyltetradec-7-en-5-one.

Molecular Properties

Compound Name(E,3S,6R,10S,12R)-6-ethyl-3-hydroxy-12-methoxy-2,8,10-trimethyltetradec-7-en-5-one
PubChem CID121475534
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Name(E,3S,6R,10S,12R)-6-ethyl-3-hydroxy-12-methoxy-2,8,10-trimethyltetradec-7-en-5-one
SMILESCC[C@H](C[C@@H](C)C/C(C)=C/[C@@H](CC)C(=O)C[C@H](O)C(C)C)OC
InChIInChI=1S/C20H38O3/c1-8-17(20(22)13-19(21)14(3)4)11-15(5)10-16(6)12-18(9-2)23-7/h11,14,16-19,21H,8-10,12-13H2,1-7H3/b15-11+/t16-,17+,18+,19-/m0/s1
InChIKeyDTFALSWTTYDLLI-DEJOKYMKSA-N
XLogP4.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.52
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,3S,6R,10S,12R)-6-ethyl-3-hydroxy-12-methoxy-2,8,10-trimethyltetradec-7-en-5-one with MolForge

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Related Compounds

(E)-4,6-dimethyloct-3-en-2-ol
CID 87272848
4,6-dimethyloct-3-en-2-ol
CID 91470833
(2R,6R)-2-hydroxy-6-methoxyoctan-4-one
CID 101412951
(E)-2,5,8-trimethyldec-5-en-3-ol
CID 143524733
4-hydroxy-5-methylheptan-2-one
CID 57287974
(E)-5-methoxy-2,7-dimethylnon-2-en-1-ol
CID 87272716
4-methoxyhexan-2-one;3-methoxypentanoic acid
CID 157200389
6-methoxy-2-methyloctan-3-one
CID 168936546
methyl 5-hydroxy-6-methyl-3-oxoheptanoate
CID 11171452
4-methoxy-2-oxohexanoic acid
CID 87467117
(E)-5-methoxy-2-methylhept-2-enoic acid
CID 87143221
(4R,6R)-4,6-dimethyloctan-2-one
CID 15199451

Frequently Asked Questions

What is the IUPAC name of (E,3S,6R,10S,12R)-6-ethyl-3-hydroxy-12-methoxy-2,8,10-trimethyltetradec-7-en-5-one?
The IUPAC name of (E,3S,6R,10S,12R)-6-ethyl-3-hydroxy-12-methoxy-2,8,10-trimethyltetradec-7-en-5-one (CID 121475534) is (E,3S,6R,10S,12R)-6-ethyl-3-hydroxy-12-methoxy-2,8,10-trimethyltetradec-7-en-5-one.
What is the SMILES notation for (E,3S,6R,10S,12R)-6-ethyl-3-hydroxy-12-methoxy-2,8,10-trimethyltetradec-7-en-5-one?
The canonical SMILES for (E,3S,6R,10S,12R)-6-ethyl-3-hydroxy-12-methoxy-2,8,10-trimethyltetradec-7-en-5-one is CC[C@H](C[C@@H](C)C/C(C)=C/[C@@H](CC)C(=O)C[C@H](O)C(C)C)OC.
What is the InChIKey of (E,3S,6R,10S,12R)-6-ethyl-3-hydroxy-12-methoxy-2,8,10-trimethyltetradec-7-en-5-one?
The InChIKey is DTFALSWTTYDLLI-DEJOKYMKSA-N. The full InChI is InChI=1S/C20H38O3/c1-8-17(20(22)13-19(21)14(3)4)11-15(5)10-16(6)12-18(9-2)23-7/h11,14,16-19,21H,8-10,12-13H2,1-7H3/b15-11+/t16-,17+,18+,19-/m0/s1.
What are the key properties of (E,3S,6R,10S,12R)-6-ethyl-3-hydroxy-12-methoxy-2,8,10-trimethyltetradec-7-en-5-one?
(E,3S,6R,10S,12R)-6-ethyl-3-hydroxy-12-methoxy-2,8,10-trimethyltetradec-7-en-5-one has a molecular weight of 326.52 g/mol, XLogP of 4.78, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,6R,10S,12R)-6-ethyl-3-hydroxy-12-methoxy-2,8,10-trimethyltetradec-7-en-5-one is sourced from PubChem (CID 121475534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).