(E)-9-hydroxy-8-methyltridec-5-en-7-one

C14H26O2 — CID 139265606

IUPAC(E)-9-hydroxy-8-methyltridec-5-en-7-one
SMILESCCCC/C=C/C(=O)C(C)C(O)CCCC
InChIInChI=1S/C14H26O2/c1-4-6-8-9-11-14(16)12(3)13(15)10-7-5-2/h9,11-13,15H,4-8,10H2,1-3H3/b11-9+
InChIKeyNFDXKDFAUJJRRJ-PKNBQFBNSA-N
MW226.36 g/mol
LogP3.49
Rot. Bonds9

About (E)-9-hydroxy-8-methyltridec-5-en-7-one

(E)-9-hydroxy-8-methyltridec-5-en-7-one (PubChem CID 139265606) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is (E)-9-hydroxy-8-methyltridec-5-en-7-one.

Molecular Properties

Compound Name(E)-9-hydroxy-8-methyltridec-5-en-7-one
PubChem CID139265606
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name(E)-9-hydroxy-8-methyltridec-5-en-7-one
SMILESCCCC/C=C/C(=O)C(C)C(O)CCCC
InChIInChI=1S/C14H26O2/c1-4-6-8-9-11-14(16)12(3)13(15)10-7-5-2/h9,11-13,15H,4-8,10H2,1-3H3/b11-9+
InChIKeyNFDXKDFAUJJRRJ-PKNBQFBNSA-N
XLogP3.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-9-hydroxy-8-methyltridec-5-en-7-one?
The IUPAC name of (E)-9-hydroxy-8-methyltridec-5-en-7-one (CID 139265606) is (E)-9-hydroxy-8-methyltridec-5-en-7-one.
What is the SMILES notation for (E)-9-hydroxy-8-methyltridec-5-en-7-one?
The canonical SMILES for (E)-9-hydroxy-8-methyltridec-5-en-7-one is CCCC/C=C/C(=O)C(C)C(O)CCCC.
What is the InChIKey of (E)-9-hydroxy-8-methyltridec-5-en-7-one?
The InChIKey is NFDXKDFAUJJRRJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H26O2/c1-4-6-8-9-11-14(16)12(3)13(15)10-7-5-2/h9,11-13,15H,4-8,10H2,1-3H3/b11-9+.
What are the key properties of (E)-9-hydroxy-8-methyltridec-5-en-7-one?
(E)-9-hydroxy-8-methyltridec-5-en-7-one has a molecular weight of 226.36 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-hydroxy-8-methyltridec-5-en-7-one is sourced from PubChem (CID 139265606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).