(E,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-2,4-dimethyldec-6-en-5-one

C14H26O3 — CID 59968474

IUPAC(E,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-2,4-dimethyldec-6-en-5-one
SMILESCC[C@@H](/C=C/C(=O)[C@@H](C)[C@H](O)C(C)C)[C@@H](C)O
InChIInChI=1S/C14H26O3/c1-6-12(11(5)15)7-8-13(16)10(4)14(17)9(2)3/h7-12,14-15,17H,6H2,1-5H3/b8-7+/t10-,11-,12+,14-/m1/s1
InChIKeySDEFVFYHHOJMAP-SXWSVNBLSA-N
MW242.36 g/mol
LogP2.17
Rot. Bonds7

About (E,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-2,4-dimethyldec-6-en-5-one

(E,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-2,4-dimethyldec-6-en-5-one (PubChem CID 59968474) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is (E,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-2,4-dimethyldec-6-en-5-one.

Molecular Properties

Compound Name(E,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-2,4-dimethyldec-6-en-5-one
PubChem CID59968474
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name(E,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-2,4-dimethyldec-6-en-5-one
SMILESCC[C@@H](/C=C/C(=O)[C@@H](C)[C@H](O)C(C)C)[C@@H](C)O
InChIInChI=1S/C14H26O3/c1-6-12(11(5)15)7-8-13(16)10(4)14(17)9(2)3/h7-12,14-15,17H,6H2,1-5H3/b8-7+/t10-,11-,12+,14-/m1/s1
InChIKeySDEFVFYHHOJMAP-SXWSVNBLSA-N
XLogP2.17
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-2,4-dimethyldec-6-en-5-one with MolForge

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Related Compounds

6-Hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
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Litseaverticillol A
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Litseaverticillol B
CID 6478025
Litseaverticillol C
CID 6478026
Litseaverticillol D
CID 6478027
Litseaverticillol E
CID 6478028
Litseaverticillol H
CID 6478030
(E)-7-hydroxy-2,2,8,8-tetramethylnon-3-en-5-one
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(E,3S,4R,8S,10S,12S)-3-hydroxy-4,6,8,10,12-pentamethylpentadec-6-en-5-one
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Penienone
CID 10798969
Lavendiol
CID 146684499
(E)-8-hydroxy-2,10-dimethylundec-4-en-6-one
CID 44410028

Frequently Asked Questions

What is the IUPAC name of (E,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-2,4-dimethyldec-6-en-5-one?
The IUPAC name of (E,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-2,4-dimethyldec-6-en-5-one (CID 59968474) is (E,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-2,4-dimethyldec-6-en-5-one.
What is the SMILES notation for (E,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-2,4-dimethyldec-6-en-5-one?
The canonical SMILES for (E,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-2,4-dimethyldec-6-en-5-one is CC[C@@H](/C=C/C(=O)[C@@H](C)[C@H](O)C(C)C)[C@@H](C)O.
What is the InChIKey of (E,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-2,4-dimethyldec-6-en-5-one?
The InChIKey is SDEFVFYHHOJMAP-SXWSVNBLSA-N. The full InChI is InChI=1S/C14H26O3/c1-6-12(11(5)15)7-8-13(16)10(4)14(17)9(2)3/h7-12,14-15,17H,6H2,1-5H3/b8-7+/t10-,11-,12+,14-/m1/s1.
What are the key properties of (E,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-2,4-dimethyldec-6-en-5-one?
(E,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-2,4-dimethyldec-6-en-5-one has a molecular weight of 242.36 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-2,4-dimethyldec-6-en-5-one is sourced from PubChem (CID 59968474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).