(E)-4-oxo-4-(2-oxooxepan-3-yl)oxybut-2-enoic acid

C10H12O6 — CID 167364873

IUPAC(E)-4-oxo-4-(2-oxooxepan-3-yl)oxybut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OC1CCCCOC1=O
InChIInChI=1S/C10H12O6/c11-8(12)4-5-9(13)16-7-3-1-2-6-15-10(7)14/h4-5,7H,1-3,6H2,(H,11,12)/b5-4+
InChIKeyBYQGCDWKJJRFAU-SNAWJCMRSA-N
MW228.20 g/mol
LogP0.27
Rot. Bonds3

About (E)-4-oxo-4-(2-oxooxepan-3-yl)oxybut-2-enoic acid

(E)-4-oxo-4-(2-oxooxepan-3-yl)oxybut-2-enoic acid (PubChem CID 167364873) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is (E)-4-oxo-4-(2-oxooxepan-3-yl)oxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(2-oxooxepan-3-yl)oxybut-2-enoic acid
PubChem CID167364873
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name(E)-4-oxo-4-(2-oxooxepan-3-yl)oxybut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OC1CCCCOC1=O
InChIInChI=1S/C10H12O6/c11-8(12)4-5-9(13)16-7-3-1-2-6-15-10(7)14/h4-5,7H,1-3,6H2,(H,11,12)/b5-4+
InChIKeyBYQGCDWKJJRFAU-SNAWJCMRSA-N
XLogP0.27
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl (2-oxo-oxacyclohexadec-3-yl) carbonate
CID 139610370
(E)-but-2-enedioic acid;(8Z)-2,3,4,5-tetrahydro-1,6-dioxecine-7,10-dione
CID 160811624
(2-oxooxolan-3-yl) 3-(1,3-thiazol-4-yl)prop-2-enoate
CID 91942854
[(3R)-2-oxooxolan-3-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7882124
3-hydroxyoxepan-2-one;prop-2-enoic acid
CID 67564320
[(3S)-2-oxooxolan-3-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2377146
(2-oxooxan-3-yl) hexanoate
CID 154966078
4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]but-2-enoic acid
CID 91335090
[(3S)-2-oxooxolan-3-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881464
1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxocyclopentyl) (E)-but-2-enedioate
CID 158145406
[(3S)-2-oxooxolan-3-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812286
[(3R)-2-oxooxan-3-yl] 4-nitrobenzoate
CID 124653709

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(2-oxooxepan-3-yl)oxybut-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(2-oxooxepan-3-yl)oxybut-2-enoic acid (CID 167364873) is (E)-4-oxo-4-(2-oxooxepan-3-yl)oxybut-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(2-oxooxepan-3-yl)oxybut-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(2-oxooxepan-3-yl)oxybut-2-enoic acid is O=C(O)/C=C/C(=O)OC1CCCCOC1=O.
What is the InChIKey of (E)-4-oxo-4-(2-oxooxepan-3-yl)oxybut-2-enoic acid?
The InChIKey is BYQGCDWKJJRFAU-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H12O6/c11-8(12)4-5-9(13)16-7-3-1-2-6-15-10(7)14/h4-5,7H,1-3,6H2,(H,11,12)/b5-4+.
What are the key properties of (E)-4-oxo-4-(2-oxooxepan-3-yl)oxybut-2-enoic acid?
(E)-4-oxo-4-(2-oxooxepan-3-yl)oxybut-2-enoic acid has a molecular weight of 228.20 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(2-oxooxepan-3-yl)oxybut-2-enoic acid is sourced from PubChem (CID 167364873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).