(3E,6S)-6-hydroxy-6-methylocta-3,7-dien-2-one

C9H14O2 — CID 163071811

IUPAC(3E,6S)-6-hydroxy-6-methylocta-3,7-dien-2-one
SMILESC=C[C@@](C)(O)C/C=C/C(C)=O
InChIInChI=1S/C9H14O2/c1-4-9(3,11)7-5-6-8(2)10/h4-6,11H,1,7H2,2-3H3/b6-5+/t9-/m1/s1
InChIKeyPZFBSLPRWMFLJM-VUHVRTRXSA-N
MW154.21 g/mol
LogP1.46
Rot. Bonds4

About (3E,6S)-6-hydroxy-6-methylocta-3,7-dien-2-one

(3E,6S)-6-hydroxy-6-methylocta-3,7-dien-2-one (PubChem CID 163071811) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (3E,6S)-6-hydroxy-6-methylocta-3,7-dien-2-one.

Molecular Properties

Compound Name(3E,6S)-6-hydroxy-6-methylocta-3,7-dien-2-one
PubChem CID163071811
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(3E,6S)-6-hydroxy-6-methylocta-3,7-dien-2-one
SMILESC=C[C@@](C)(O)C/C=C/C(C)=O
InChIInChI=1S/C9H14O2/c1-4-9(3,11)7-5-6-8(2)10/h4-6,11H,1,7H2,2-3H3/b6-5+/t9-/m1/s1
InChIKeyPZFBSLPRWMFLJM-VUHVRTRXSA-N
XLogP1.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,6S)-6-hydroxy-6-methylocta-3,7-dien-2-one?
The IUPAC name of (3E,6S)-6-hydroxy-6-methylocta-3,7-dien-2-one (CID 163071811) is (3E,6S)-6-hydroxy-6-methylocta-3,7-dien-2-one.
What is the SMILES notation for (3E,6S)-6-hydroxy-6-methylocta-3,7-dien-2-one?
The canonical SMILES for (3E,6S)-6-hydroxy-6-methylocta-3,7-dien-2-one is C=C[C@@](C)(O)C/C=C/C(C)=O.
What is the InChIKey of (3E,6S)-6-hydroxy-6-methylocta-3,7-dien-2-one?
The InChIKey is PZFBSLPRWMFLJM-VUHVRTRXSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-9(3,11)7-5-6-8(2)10/h4-6,11H,1,7H2,2-3H3/b6-5+/t9-/m1/s1.
What are the key properties of (3E,6S)-6-hydroxy-6-methylocta-3,7-dien-2-one?
(3E,6S)-6-hydroxy-6-methylocta-3,7-dien-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6S)-6-hydroxy-6-methylocta-3,7-dien-2-one is sourced from PubChem (CID 163071811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).