(E,6S,7R,8S,10S)-7-hydroxy-4,6,8,10-tetramethyldodec-4-en-3-one

C16H30O2 — CID 139591228

IUPAC(E,6S,7R,8S,10S)-7-hydroxy-4,6,8,10-tetramethyldodec-4-en-3-one
SMILESCCC(=O)/C(C)=C/[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC
InChIInChI=1S/C16H30O2/c1-7-11(3)9-13(5)16(18)14(6)10-12(4)15(17)8-2/h10-11,13-14,16,18H,7-9H2,1-6H3/b12-10+/t11-,13-,14-,16+/m0/s1
InChIKeyFYSHMUOWDDFTQM-JJLHNHMXSA-N
MW254.41 g/mol
LogP3.98
Rot. Bonds8

About (E,6S,7R,8S,10S)-7-hydroxy-4,6,8,10-tetramethyldodec-4-en-3-one

(E,6S,7R,8S,10S)-7-hydroxy-4,6,8,10-tetramethyldodec-4-en-3-one (PubChem CID 139591228) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is (E,6S,7R,8S,10S)-7-hydroxy-4,6,8,10-tetramethyldodec-4-en-3-one.

Molecular Properties

Compound Name(E,6S,7R,8S,10S)-7-hydroxy-4,6,8,10-tetramethyldodec-4-en-3-one
PubChem CID139591228
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name(E,6S,7R,8S,10S)-7-hydroxy-4,6,8,10-tetramethyldodec-4-en-3-one
SMILESCCC(=O)/C(C)=C/[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC
InChIInChI=1S/C16H30O2/c1-7-11(3)9-13(5)16(18)14(6)10-12(4)15(17)8-2/h10-11,13-14,16,18H,7-9H2,1-6H3/b12-10+/t11-,13-,14-,16+/m0/s1
InChIKeyFYSHMUOWDDFTQM-JJLHNHMXSA-N
XLogP3.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,6S,7R,8S,10S)-7-hydroxy-4,6,8,10-tetramethyldodec-4-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,6S,7R,8S,10S)-7-hydroxy-4,6,8,10-tetramethyldodec-4-en-3-one?
The IUPAC name of (E,6S,7R,8S,10S)-7-hydroxy-4,6,8,10-tetramethyldodec-4-en-3-one (CID 139591228) is (E,6S,7R,8S,10S)-7-hydroxy-4,6,8,10-tetramethyldodec-4-en-3-one.
What is the SMILES notation for (E,6S,7R,8S,10S)-7-hydroxy-4,6,8,10-tetramethyldodec-4-en-3-one?
The canonical SMILES for (E,6S,7R,8S,10S)-7-hydroxy-4,6,8,10-tetramethyldodec-4-en-3-one is CCC(=O)/C(C)=C/[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC.
What is the InChIKey of (E,6S,7R,8S,10S)-7-hydroxy-4,6,8,10-tetramethyldodec-4-en-3-one?
The InChIKey is FYSHMUOWDDFTQM-JJLHNHMXSA-N. The full InChI is InChI=1S/C16H30O2/c1-7-11(3)9-13(5)16(18)14(6)10-12(4)15(17)8-2/h10-11,13-14,16,18H,7-9H2,1-6H3/b12-10+/t11-,13-,14-,16+/m0/s1.
What are the key properties of (E,6S,7R,8S,10S)-7-hydroxy-4,6,8,10-tetramethyldodec-4-en-3-one?
(E,6S,7R,8S,10S)-7-hydroxy-4,6,8,10-tetramethyldodec-4-en-3-one has a molecular weight of 254.41 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S,7R,8S,10S)-7-hydroxy-4,6,8,10-tetramethyldodec-4-en-3-one is sourced from PubChem (CID 139591228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).