(2S,4S,5S)-4-methoxy-5-methyl-2-non-1-enyloxan-3-one

C16H28O3 — CID 57039736

IUPAC(2S,4S,5S)-4-methoxy-5-methyl-2-non-1-enyloxan-3-one
SMILESCCCCCCCC=C[C@@H]1OC[C@H](C)[C@H](OC)C1=O
InChIInChI=1S/C16H28O3/c1-4-5-6-7-8-9-10-11-14-15(17)16(18-3)13(2)12-19-14/h10-11,13-14,16H,4-9,12H2,1-3H3/t13-,14-,16-/m0/s1
InChIKeyVQIGFZXAGNHARD-DZKIICNBSA-N
MW268.40 g/mol
LogP3.52
Rot. Bonds8

About (2S,4S,5S)-4-methoxy-5-methyl-2-non-1-enyloxan-3-one

(2S,4S,5S)-4-methoxy-5-methyl-2-non-1-enyloxan-3-one (PubChem CID 57039736) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (2S,4S,5S)-4-methoxy-5-methyl-2-non-1-enyloxan-3-one.

Molecular Properties

Compound Name(2S,4S,5S)-4-methoxy-5-methyl-2-non-1-enyloxan-3-one
PubChem CID57039736
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(2S,4S,5S)-4-methoxy-5-methyl-2-non-1-enyloxan-3-one
SMILESCCCCCCCC=C[C@@H]1OC[C@H](C)[C@H](OC)C1=O
InChIInChI=1S/C16H28O3/c1-4-5-6-7-8-9-10-11-14-15(17)16(18-3)13(2)12-19-14/h10-11,13-14,16H,4-9,12H2,1-3H3/t13-,14-,16-/m0/s1
InChIKeyVQIGFZXAGNHARD-DZKIICNBSA-N
XLogP3.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-4-methoxy-5-methyl-2-non-1-enyloxan-3-one?
The IUPAC name of (2S,4S,5S)-4-methoxy-5-methyl-2-non-1-enyloxan-3-one (CID 57039736) is (2S,4S,5S)-4-methoxy-5-methyl-2-non-1-enyloxan-3-one.
What is the SMILES notation for (2S,4S,5S)-4-methoxy-5-methyl-2-non-1-enyloxan-3-one?
The canonical SMILES for (2S,4S,5S)-4-methoxy-5-methyl-2-non-1-enyloxan-3-one is CCCCCCCC=C[C@@H]1OC[C@H](C)[C@H](OC)C1=O.
What is the InChIKey of (2S,4S,5S)-4-methoxy-5-methyl-2-non-1-enyloxan-3-one?
The InChIKey is VQIGFZXAGNHARD-DZKIICNBSA-N. The full InChI is InChI=1S/C16H28O3/c1-4-5-6-7-8-9-10-11-14-15(17)16(18-3)13(2)12-19-14/h10-11,13-14,16H,4-9,12H2,1-3H3/t13-,14-,16-/m0/s1.
What are the key properties of (2S,4S,5S)-4-methoxy-5-methyl-2-non-1-enyloxan-3-one?
(2S,4S,5S)-4-methoxy-5-methyl-2-non-1-enyloxan-3-one has a molecular weight of 268.40 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-4-methoxy-5-methyl-2-non-1-enyloxan-3-one is sourced from PubChem (CID 57039736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).