(2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2S)-2-hydroxypropyl]-2-methylfuran-3-one

C14H20O3 — CID 163187126

IUPAC(2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2S)-2-hydroxypropyl]-2-methylfuran-3-one
SMILESCC/C=C/C=C/[C@]1(C)OC(C[C@H](C)O)=CC1=O
InChIInChI=1S/C14H20O3/c1-4-5-6-7-8-14(3)13(16)10-12(17-14)9-11(2)15/h5-8,10-11,15H,4,9H2,1-3H3/b6-5+,8-7+/t11-,14-/m0/s1
InChIKeyUPZFQAPMUIHLPL-JVADZJFHSA-N
MW236.31 g/mol
LogP2.52
Rot. Bonds5

About (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2S)-2-hydroxypropyl]-2-methylfuran-3-one

(2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2S)-2-hydroxypropyl]-2-methylfuran-3-one (PubChem CID 163187126) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2S)-2-hydroxypropyl]-2-methylfuran-3-one.

Molecular Properties

Compound Name(2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2S)-2-hydroxypropyl]-2-methylfuran-3-one
PubChem CID163187126
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2S)-2-hydroxypropyl]-2-methylfuran-3-one
SMILESCC/C=C/C=C/[C@]1(C)OC(C[C@H](C)O)=CC1=O
InChIInChI=1S/C14H20O3/c1-4-5-6-7-8-14(3)13(16)10-12(17-14)9-11(2)15/h5-8,10-11,15H,4,9H2,1-3H3/b6-5+,8-7+/t11-,14-/m0/s1
InChIKeyUPZFQAPMUIHLPL-JVADZJFHSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2S)-2-hydroxypropyl]-2-methylfuran-3-one?
The IUPAC name of (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2S)-2-hydroxypropyl]-2-methylfuran-3-one (CID 163187126) is (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2S)-2-hydroxypropyl]-2-methylfuran-3-one.
What is the SMILES notation for (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2S)-2-hydroxypropyl]-2-methylfuran-3-one?
The canonical SMILES for (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2S)-2-hydroxypropyl]-2-methylfuran-3-one is CC/C=C/C=C/[C@]1(C)OC(C[C@H](C)O)=CC1=O.
What is the InChIKey of (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2S)-2-hydroxypropyl]-2-methylfuran-3-one?
The InChIKey is UPZFQAPMUIHLPL-JVADZJFHSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-5-6-7-8-14(3)13(16)10-12(17-14)9-11(2)15/h5-8,10-11,15H,4,9H2,1-3H3/b6-5+,8-7+/t11-,14-/m0/s1.
What are the key properties of (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2S)-2-hydroxypropyl]-2-methylfuran-3-one?
(2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2S)-2-hydroxypropyl]-2-methylfuran-3-one has a molecular weight of 236.31 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2S)-2-hydroxypropyl]-2-methylfuran-3-one is sourced from PubChem (CID 163187126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).