(3Z,5E,7E,9E,11S)-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one

C14H20O2 — CID 162987298

IUPAC(3Z,5E,7E,9E,11S)-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one
SMILESCC[C@H](C)/C=C/C=C/C=C/C(O)=C/C(C)=O
InChIInChI=1S/C14H20O2/c1-4-12(2)9-7-5-6-8-10-14(16)11-13(3)15/h5-12,16H,4H2,1-3H3/b6-5+,9-7+,10-8+,14-11-/t12-/m0/s1
InChIKeyMREIRTWZXYCJLD-KQAYGNDXSA-N
MW220.31 g/mol
LogP3.73
Rot. Bonds6

About (3Z,5E,7E,9E,11S)-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one

(3Z,5E,7E,9E,11S)-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one (PubChem CID 162987298) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (3Z,5E,7E,9E,11S)-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one.

Molecular Properties

Compound Name(3Z,5E,7E,9E,11S)-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one
PubChem CID162987298
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(3Z,5E,7E,9E,11S)-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one
SMILESCC[C@H](C)/C=C/C=C/C=C/C(O)=C/C(C)=O
InChIInChI=1S/C14H20O2/c1-4-12(2)9-7-5-6-8-10-14(16)11-13(3)15/h5-12,16H,4H2,1-3H3/b6-5+,9-7+,10-8+,14-11-/t12-/m0/s1
InChIKeyMREIRTWZXYCJLD-KQAYGNDXSA-N
XLogP3.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E,7E,9E,11S)-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one?
The IUPAC name of (3Z,5E,7E,9E,11S)-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one (CID 162987298) is (3Z,5E,7E,9E,11S)-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one.
What is the SMILES notation for (3Z,5E,7E,9E,11S)-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one?
The canonical SMILES for (3Z,5E,7E,9E,11S)-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one is CC[C@H](C)/C=C/C=C/C=C/C(O)=C/C(C)=O.
What is the InChIKey of (3Z,5E,7E,9E,11S)-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one?
The InChIKey is MREIRTWZXYCJLD-KQAYGNDXSA-N. The full InChI is InChI=1S/C14H20O2/c1-4-12(2)9-7-5-6-8-10-14(16)11-13(3)15/h5-12,16H,4H2,1-3H3/b6-5+,9-7+,10-8+,14-11-/t12-/m0/s1.
What are the key properties of (3Z,5E,7E,9E,11S)-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one?
(3Z,5E,7E,9E,11S)-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one has a molecular weight of 220.31 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,7E,9E,11S)-4-hydroxy-11-methyltrideca-3,5,7,9-tetraen-2-one is sourced from PubChem (CID 162987298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).