(3E,5S)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one

C11H14O2 — CID 162970750

IUPAC(3E,5S)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one
SMILESC=C/C=C/[C@@H]1C/C(=C\CC)C(=O)O1
InChIInChI=1S/C11H14O2/c1-3-5-7-10-8-9(6-4-2)11(12)13-10/h3,5-7,10H,1,4,8H2,2H3/b7-5+,9-6+/t10-/m1/s1
InChIKeyFLPXJQDIMZROKJ-QAWGYZMXSA-N
MW178.23 g/mol
LogP2.38
Rot. Bonds3

About (3E,5S)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one

(3E,5S)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one (PubChem CID 162970750) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (3E,5S)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one.

Molecular Properties

Compound Name(3E,5S)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one
PubChem CID162970750
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(3E,5S)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one
SMILESC=C/C=C/[C@@H]1C/C(=C\CC)C(=O)O1
InChIInChI=1S/C11H14O2/c1-3-5-7-10-8-9(6-4-2)11(12)13-10/h3,5-7,10H,1,4,8H2,2H3/b7-5+,9-6+/t10-/m1/s1
InChIKeyFLPXJQDIMZROKJ-QAWGYZMXSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tuberatolide A
CID 50993673
Marmelolactone A
CID 101282726
Marmelolactone B
CID 101282733
T39Butenolide
CID 76322782
Harzianolide
CID 15719532
(3E,5S)-3-[(E)-4-methyl-7-(5-oxo-2H-furan-3-yl)hept-4-enylidene]-5-(2-methylprop-1-enyl)tetrahydrofuran-2-one
CID 44179724
(4E,7E)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919623
(5S)-5-[(1E,3E,5E,7E)-deca-1,3,5,7-tetraenyl]oxolan-2-one
CID 162655447
Asteriscunolide A
CID 13919624
(4Z,7E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919626
(4E,7E,10S)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919627
Bombardolide D
CID 10375070

Frequently Asked Questions

What is the IUPAC name of (3E,5S)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one?
The IUPAC name of (3E,5S)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one (CID 162970750) is (3E,5S)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one.
What is the SMILES notation for (3E,5S)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one?
The canonical SMILES for (3E,5S)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one is C=C/C=C/[C@@H]1C/C(=C\CC)C(=O)O1.
What is the InChIKey of (3E,5S)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one?
The InChIKey is FLPXJQDIMZROKJ-QAWGYZMXSA-N. The full InChI is InChI=1S/C11H14O2/c1-3-5-7-10-8-9(6-4-2)11(12)13-10/h3,5-7,10H,1,4,8H2,2H3/b7-5+,9-6+/t10-/m1/s1.
What are the key properties of (3E,5S)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one?
(3E,5S)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one has a molecular weight of 178.23 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one is sourced from PubChem (CID 162970750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).