(4S,6S)-4,6-dihydroxy-4,6-dimethylnona-1,8-dien-5-one

C11H18O3 — CID 101385051

IUPAC(4S,6S)-4,6-dihydroxy-4,6-dimethylnona-1,8-dien-5-one
SMILESC=CC[C@](C)(O)C(=O)[C@@](C)(O)CC=C
InChIInChI=1S/C11H18O3/c1-5-7-10(3,13)9(12)11(4,14)8-6-2/h5-6,13-14H,1-2,7-8H2,3-4H3/t10-,11-/m0/s1
InChIKeyKMPYVUFBKITALH-QWRGUYRKSA-N
MW198.26 g/mol
LogP1.21
Rot. Bonds6

About (4S,6S)-4,6-dihydroxy-4,6-dimethylnona-1,8-dien-5-one

(4S,6S)-4,6-dihydroxy-4,6-dimethylnona-1,8-dien-5-one (PubChem CID 101385051) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (4S,6S)-4,6-dihydroxy-4,6-dimethylnona-1,8-dien-5-one.

Molecular Properties

Compound Name(4S,6S)-4,6-dihydroxy-4,6-dimethylnona-1,8-dien-5-one
PubChem CID101385051
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(4S,6S)-4,6-dihydroxy-4,6-dimethylnona-1,8-dien-5-one
SMILESC=CC[C@](C)(O)C(=O)[C@@](C)(O)CC=C
InChIInChI=1S/C11H18O3/c1-5-7-10(3,13)9(12)11(4,14)8-6-2/h5-6,13-14H,1-2,7-8H2,3-4H3/t10-,11-/m0/s1
InChIKeyKMPYVUFBKITALH-QWRGUYRKSA-N
XLogP1.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.21
H-Bond Donors ≤ 52
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 (4S,6S)-4,6-dihydroxy-4,6-dimethylnona-1,8-dien-5-one?
The IUPAC name of (4S,6S)-4,6-dihydroxy-4,6-dimethylnona-1,8-dien-5-one (CID 101385051) is (4S,6S)-4,6-dihydroxy-4,6-dimethylnona-1,8-dien-5-one.
What is the SMILES notation for (4S,6S)-4,6-dihydroxy-4,6-dimethylnona-1,8-dien-5-one?
The canonical SMILES for (4S,6S)-4,6-dihydroxy-4,6-dimethylnona-1,8-dien-5-one is C=CC[C@](C)(O)C(=O)[C@@](C)(O)CC=C.
What is the InChIKey of (4S,6S)-4,6-dihydroxy-4,6-dimethylnona-1,8-dien-5-one?
The InChIKey is KMPYVUFBKITALH-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-7-10(3,13)9(12)11(4,14)8-6-2/h5-6,13-14H,1-2,7-8H2,3-4H3/t10-,11-/m0/s1.
What are the key properties of (4S,6S)-4,6-dihydroxy-4,6-dimethylnona-1,8-dien-5-one?
(4S,6S)-4,6-dihydroxy-4,6-dimethylnona-1,8-dien-5-one has a molecular weight of 198.26 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4,6-dihydroxy-4,6-dimethylnona-1,8-dien-5-one is sourced from PubChem (CID 101385051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).