(2S)-2-[(E)-but-2-enoxy]-3-phenylmethoxypropanal

C14H18O3 — CID 10857375

IUPAC(2S)-2-[(E)-but-2-enoxy]-3-phenylmethoxypropanal
SMILESC/C=C/CO[C@H](C=O)COCc1ccccc1
InChIInChI=1S/C14H18O3/c1-2-3-9-17-14(10-15)12-16-11-13-7-5-4-6-8-13/h2-8,10,14H,9,11-12H2,1H3/b3-2+/t14-/m1/s1
InChIKeyCBGNYQOTNZQBOP-BAABZTOOSA-N
MW234.30 g/mol
LogP2.36
Rot. Bonds8

About (2S)-2-[(E)-but-2-enoxy]-3-phenylmethoxypropanal

(2S)-2-[(E)-but-2-enoxy]-3-phenylmethoxypropanal (PubChem CID 10857375) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is (2S)-2-[(E)-but-2-enoxy]-3-phenylmethoxypropanal.

Molecular Properties

Compound Name(2S)-2-[(E)-but-2-enoxy]-3-phenylmethoxypropanal
PubChem CID10857375
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name(2S)-2-[(E)-but-2-enoxy]-3-phenylmethoxypropanal
SMILESC/C=C/CO[C@H](C=O)COCc1ccccc1
InChIInChI=1S/C14H18O3/c1-2-3-9-17-14(10-15)12-16-11-13-7-5-4-6-8-13/h2-8,10,14H,9,11-12H2,1H3/b3-2+/t14-/m1/s1
InChIKeyCBGNYQOTNZQBOP-BAABZTOOSA-N
XLogP2.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-oxo-3-phenylmethoxypropan-2-yl) methanesulfonate
CID 174250486
(2R,3S,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 11738903
[(2R)-1-oxo-3-phenylmethoxypropan-2-yl] carbamate
CID 175249859
(2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 12995469
(2S,3S,4S,5S,6S)-2,4,6-trimethyl-3,5,7-tris(phenylmethoxy)heptanal
CID 54752965
(Z,2R)-1-phenylmethoxyhex-4-en-2-ol
CID 10352950
(2R)-3-hexadecoxy-2-phenylmethoxypropanal
CID 71407988
(3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal
CID 25098803
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal
CID 25112676
4-methyl-2-(phenylmethoxymethyl)pentanal
CID 141220346
[(Z)-pent-3-enoxy]methylbenzene
CID 13428364
2-hydroxy-4-phenylmethoxybutanal
CID 130035859

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E)-but-2-enoxy]-3-phenylmethoxypropanal?
The IUPAC name of (2S)-2-[(E)-but-2-enoxy]-3-phenylmethoxypropanal (CID 10857375) is (2S)-2-[(E)-but-2-enoxy]-3-phenylmethoxypropanal.
What is the SMILES notation for (2S)-2-[(E)-but-2-enoxy]-3-phenylmethoxypropanal?
The canonical SMILES for (2S)-2-[(E)-but-2-enoxy]-3-phenylmethoxypropanal is C/C=C/CO[C@H](C=O)COCc1ccccc1.
What is the InChIKey of (2S)-2-[(E)-but-2-enoxy]-3-phenylmethoxypropanal?
The InChIKey is CBGNYQOTNZQBOP-BAABZTOOSA-N. The full InChI is InChI=1S/C14H18O3/c1-2-3-9-17-14(10-15)12-16-11-13-7-5-4-6-8-13/h2-8,10,14H,9,11-12H2,1H3/b3-2+/t14-/m1/s1.
What are the key properties of (2S)-2-[(E)-but-2-enoxy]-3-phenylmethoxypropanal?
(2S)-2-[(E)-but-2-enoxy]-3-phenylmethoxypropanal has a molecular weight of 234.30 g/mol, XLogP of 2.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E)-but-2-enoxy]-3-phenylmethoxypropanal is sourced from PubChem (CID 10857375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).