2-[(2R,4S)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]acetaldehyde

C14H18O3 — CID 138967226

IUPAC2-[(2R,4S)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]acetaldehyde
SMILESCC#C/C=C/[C@@H](C)[C@H]1C[C@@H](CC=O)CC(=O)O1
InChIInChI=1S/C14H18O3/c1-3-4-5-6-11(2)13-9-12(7-8-15)10-14(16)17-13/h5-6,8,11-13H,7,9-10H2,1-2H3/b6-5+/t11-,12-,13-/m1/s1
InChIKeyKHKNNJXYXIFMIJ-ZAGQHCIPSA-N
MW234.29 g/mol
LogP2.11
Rot. Bonds4

About 2-[(2R,4S)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]acetaldehyde

2-[(2R,4S)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]acetaldehyde (PubChem CID 138967226) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-[(2R,4S)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2R,4S)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]acetaldehyde
PubChem CID138967226
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name2-[(2R,4S)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]acetaldehyde
SMILESCC#C/C=C/[C@@H](C)[C@H]1C[C@@H](CC=O)CC(=O)O1
InChIInChI=1S/C14H18O3/c1-3-4-5-6-11(2)13-9-12(7-8-15)10-14(16)17-13/h5-6,8,11-13H,7,9-10H2,1-2H3/b6-5+/t11-,12-,13-/m1/s1
InChIKeyKHKNNJXYXIFMIJ-ZAGQHCIPSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,4S)-2-[(E,2R)-4-iodobut-3-en-2-yl]-6-oxooxan-4-yl]acetaldehyde
CID 11290214
Ethyl 2-(4-ethyl-6-formylcyclohex-2-en-1-yl)acetate
CID 135040090
(3R,5R)-6-(but-3-en-2-yl)-3,5-dimethyltetrahydro-2H-pyran-2-one
CID 154731534
3,5-dimethyl-6-[(E)-5-methylhex-3-en-2-yl]oxan-2-one
CID 21718721
6-Pentyl-3-prop-2-enyloxan-2-one
CID 23093365
4-Methyl-2-oxabicyclo[3.3.1]non-6-en-3-one
CID 58241329
(5R,6S)-3,5-dimethyl-6-[(E,2S)-pent-3-en-2-yl]oxane-2,4-dione
CID 59869549
(3S,5R,6S)-3,5-dimethyl-6-[(E)-pent-3-en-2-yl]oxane-2,4-dione
CID 67215057
(5R,6S)-3,5-dimethyl-6-[(2S)-pent-3-en-2-yl]oxane-2,4-dione
CID 67215060
(3R,5R,6S)-3,5-dimethyl-6-[(E,2S)-pent-3-en-2-yl]oxane-2,4-dione
CID 68217547
6-(2,8-Dimethylnona-2,7-dien-5-yl)oxan-2-one
CID 70521060
(4R,6S)-6-[(E)-but-2-enyl]-4-methyloxan-2-one
CID 89292759

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]acetaldehyde?
The IUPAC name of 2-[(2R,4S)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]acetaldehyde (CID 138967226) is 2-[(2R,4S)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(2R,4S)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(2R,4S)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]acetaldehyde is CC#C/C=C/[C@@H](C)[C@H]1C[C@@H](CC=O)CC(=O)O1.
What is the InChIKey of 2-[(2R,4S)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]acetaldehyde?
The InChIKey is KHKNNJXYXIFMIJ-ZAGQHCIPSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-4-5-6-11(2)13-9-12(7-8-15)10-14(16)17-13/h5-6,8,11-13H,7,9-10H2,1-2H3/b6-5+/t11-,12-,13-/m1/s1.
What are the key properties of 2-[(2R,4S)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]acetaldehyde?
2-[(2R,4S)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]acetaldehyde has a molecular weight of 234.29 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]acetaldehyde is sourced from PubChem (CID 138967226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).