(E,10S)-10-hydroxy-6,10-dimethyltridec-6-ene-2,12-dione

C15H26O3 — CID 102593472

IUPAC(E,10S)-10-hydroxy-6,10-dimethyltridec-6-ene-2,12-dione
SMILESCC(=O)CCC/C(C)=C/CC[C@](C)(O)CC(C)=O
InChIInChI=1S/C15H26O3/c1-12(7-5-9-13(2)16)8-6-10-15(4,18)11-14(3)17/h8,18H,5-7,9-11H2,1-4H3/b12-8+/t15-/m0/s1
InChIKeyGTXUPRXWCSHMFU-JQVXPOPVSA-N
MW254.37 g/mol
LogP3.20
Rot. Bonds9

About (E,10S)-10-hydroxy-6,10-dimethyltridec-6-ene-2,12-dione

(E,10S)-10-hydroxy-6,10-dimethyltridec-6-ene-2,12-dione (PubChem CID 102593472) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (E,10S)-10-hydroxy-6,10-dimethyltridec-6-ene-2,12-dione.

Molecular Properties

Compound Name(E,10S)-10-hydroxy-6,10-dimethyltridec-6-ene-2,12-dione
PubChem CID102593472
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(E,10S)-10-hydroxy-6,10-dimethyltridec-6-ene-2,12-dione
SMILESCC(=O)CCC/C(C)=C/CC[C@](C)(O)CC(C)=O
InChIInChI=1S/C15H26O3/c1-12(7-5-9-13(2)16)8-6-10-15(4,18)11-14(3)17/h8,18H,5-7,9-11H2,1-4H3/b12-8+/t15-/m0/s1
InChIKeyGTXUPRXWCSHMFU-JQVXPOPVSA-N
XLogP3.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,10S)-10-hydroxy-6,10-dimethyltridec-6-ene-2,12-dione?
The IUPAC name of (E,10S)-10-hydroxy-6,10-dimethyltridec-6-ene-2,12-dione (CID 102593472) is (E,10S)-10-hydroxy-6,10-dimethyltridec-6-ene-2,12-dione.
What is the SMILES notation for (E,10S)-10-hydroxy-6,10-dimethyltridec-6-ene-2,12-dione?
The canonical SMILES for (E,10S)-10-hydroxy-6,10-dimethyltridec-6-ene-2,12-dione is CC(=O)CCC/C(C)=C/CC[C@](C)(O)CC(C)=O.
What is the InChIKey of (E,10S)-10-hydroxy-6,10-dimethyltridec-6-ene-2,12-dione?
The InChIKey is GTXUPRXWCSHMFU-JQVXPOPVSA-N. The full InChI is InChI=1S/C15H26O3/c1-12(7-5-9-13(2)16)8-6-10-15(4,18)11-14(3)17/h8,18H,5-7,9-11H2,1-4H3/b12-8+/t15-/m0/s1.
What are the key properties of (E,10S)-10-hydroxy-6,10-dimethyltridec-6-ene-2,12-dione?
(E,10S)-10-hydroxy-6,10-dimethyltridec-6-ene-2,12-dione has a molecular weight of 254.37 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,10S)-10-hydroxy-6,10-dimethyltridec-6-ene-2,12-dione is sourced from PubChem (CID 102593472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).