benzyl (E)-4-(1-hydroxycyclopropyl)but-2-enoate

C14H16O3 — CID 134963166

IUPACbenzyl (E)-4-(1-hydroxycyclopropyl)but-2-enoate
SMILESO=C(/C=C/CC1(O)CC1)OCc1ccccc1
InChIInChI=1S/C14H16O3/c15-13(7-4-8-14(16)9-10-14)17-11-12-5-2-1-3-6-12/h1-7,16H,8-11H2/b7-4+
InChIKeyHCXRXXGYMZRZQT-QPJJXVBHSA-N
MW232.28 g/mol
LogP2.20
Rot. Bonds5

About benzyl (E)-4-(1-hydroxycyclopropyl)but-2-enoate

benzyl (E)-4-(1-hydroxycyclopropyl)but-2-enoate (PubChem CID 134963166) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is benzyl (E)-4-(1-hydroxycyclopropyl)but-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-4-(1-hydroxycyclopropyl)but-2-enoate
PubChem CID134963166
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namebenzyl (E)-4-(1-hydroxycyclopropyl)but-2-enoate
SMILESO=C(/C=C/CC1(O)CC1)OCc1ccccc1
InChIInChI=1S/C14H16O3/c15-13(7-4-8-14(16)9-10-14)17-11-12-5-2-1-3-6-12/h1-7,16H,8-11H2/b7-4+
InChIKeyHCXRXXGYMZRZQT-QPJJXVBHSA-N
XLogP2.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (E)-3-aminoprop-2-enoate
CID 12649137
benzyl hex-2-enoate
CID 3828590
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
benzyl (E)-but-2-enoate
CID 5356259
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 141090848
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585
benzyl (E)-3-cyanoprop-2-enoate
CID 15285348
benzyl (E)-3-methoxyprop-2-enoate
CID 23124979
methane;bis((Z)-4-oxo-4-phenylmethoxybut-2-enoate);tin(2+)
CID 101318155
benzyl (E)-4-[(2S)-2-methyl-5-oxo-3-phenylfuran-2-yl]but-2-enoate
CID 102358991

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-4-(1-hydroxycyclopropyl)but-2-enoate?
The IUPAC name of benzyl (E)-4-(1-hydroxycyclopropyl)but-2-enoate (CID 134963166) is benzyl (E)-4-(1-hydroxycyclopropyl)but-2-enoate.
What is the SMILES notation for benzyl (E)-4-(1-hydroxycyclopropyl)but-2-enoate?
The canonical SMILES for benzyl (E)-4-(1-hydroxycyclopropyl)but-2-enoate is O=C(/C=C/CC1(O)CC1)OCc1ccccc1.
What is the InChIKey of benzyl (E)-4-(1-hydroxycyclopropyl)but-2-enoate?
The InChIKey is HCXRXXGYMZRZQT-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H16O3/c15-13(7-4-8-14(16)9-10-14)17-11-12-5-2-1-3-6-12/h1-7,16H,8-11H2/b7-4+.
What are the key properties of benzyl (E)-4-(1-hydroxycyclopropyl)but-2-enoate?
benzyl (E)-4-(1-hydroxycyclopropyl)but-2-enoate has a molecular weight of 232.28 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-4-(1-hydroxycyclopropyl)but-2-enoate is sourced from PubChem (CID 134963166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).