benzyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate

C14H16O4 — CID 101144105

IUPACbenzyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate
SMILESCO[C@@H]1CO/C(=C/C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H16O4/c1-16-13-7-12(17-10-13)8-14(15)18-9-11-5-3-2-4-6-11/h2-6,8,13H,7,9-10H2,1H3/b12-8+/t13-/m0/s1
InChIKeyHBEGPZPANGPWMZ-RPHSKFLZSA-N
MW248.28 g/mol
LogP2.05
Rot. Bonds4

About benzyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate

benzyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate (PubChem CID 101144105) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is benzyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate.

Molecular Properties

Compound Namebenzyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate
PubChem CID101144105
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namebenzyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate
SMILESCO[C@@H]1CO/C(=C/C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H16O4/c1-16-13-7-12(17-10-13)8-14(15)18-9-11-5-3-2-4-6-11/h2-6,8,13H,7,9-10H2,1H3/b12-8+/t13-/m0/s1
InChIKeyHBEGPZPANGPWMZ-RPHSKFLZSA-N
XLogP2.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-(thietan-3-ylidene)acetate
CID 71669226
benzyl (2E)-2-(3H-1-benzofuran-2-ylidene)acetate
CID 56642723
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212
benzyl (E)-3-methoxyprop-2-enoate
CID 23124979
methyl 3-[2-(phenylmethoxycarbonylamino)oxetan-3-yl]prop-2-enoate
CID 175544203
benzyl 3-phenylprop-2-enoate;2,5-dimethoxyoxolane
CID 70005636
benzyl 3-methoxycyclopentane-1-carboxylate
CID 175265399
benzyl acetate
CID 8785
benzyl (E)-but-2-enoate
CID 5356259
benzyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10015565
4-O-benzyl 1-O-decyl (Z)-but-2-enedioate
CID 5369272

Frequently Asked Questions

What is the IUPAC name of benzyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate?
The IUPAC name of benzyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate (CID 101144105) is benzyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate.
What is the SMILES notation for benzyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate?
The canonical SMILES for benzyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate is CO[C@@H]1CO/C(=C/C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate?
The InChIKey is HBEGPZPANGPWMZ-RPHSKFLZSA-N. The full InChI is InChI=1S/C14H16O4/c1-16-13-7-12(17-10-13)8-14(15)18-9-11-5-3-2-4-6-11/h2-6,8,13H,7,9-10H2,1H3/b12-8+/t13-/m0/s1.
What are the key properties of benzyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate?
benzyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate has a molecular weight of 248.28 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate is sourced from PubChem (CID 101144105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).