(E)-4-oxo-2-propan-2-yloxypent-2-enoic acid

C8H12O4 — CID 118491354

IUPAC(E)-4-oxo-2-propan-2-yloxypent-2-enoic acid
SMILESCC(=O)/C=C(/OC(C)C)C(=O)O
InChIInChI=1S/C8H12O4/c1-5(2)12-7(8(10)11)4-6(3)9/h4-5H,1-3H3,(H,10,11)/b7-4+
InChIKeyPNJKXXQRERDPGI-QPJJXVBHSA-N
MW172.18 g/mol
LogP0.97
Rot. Bonds4

About (E)-4-oxo-2-propan-2-yloxypent-2-enoic acid

(E)-4-oxo-2-propan-2-yloxypent-2-enoic acid (PubChem CID 118491354) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (E)-4-oxo-2-propan-2-yloxypent-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-2-propan-2-yloxypent-2-enoic acid
PubChem CID118491354
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(E)-4-oxo-2-propan-2-yloxypent-2-enoic acid
SMILESCC(=O)/C=C(/OC(C)C)C(=O)O
InChIInChI=1S/C8H12O4/c1-5(2)12-7(8(10)11)4-6(3)9/h4-5H,1-3H3,(H,10,11)/b7-4+
InChIKeyPNJKXXQRERDPGI-QPJJXVBHSA-N
XLogP0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid
CID 139788321
3,3-di(propan-2-yloxy)prop-2-enoic acid
CID 151257258
tris((Z)-4-hydroxypent-3-en-2-one);ruthenium
CID 5364023
propan-2-yl acetate;hydrochloride
CID 87336432
bis((E)-4-hydroxypent-3-en-2-one);bis(propan-2-ol);titanium
CID 172782621
(Z)-but-2-enedioic acid;(Z)-2-propan-2-yloxybut-2-enamide
CID 155368207
pentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron
CID 176885193
(Z)-4-methyl-2-propan-2-yl-3-propan-2-yloxycarbonylpent-2-enoic acid
CID 174639148
2,3-bis(1-oxo-1-propan-2-yloxypropan-2-yl)but-2-enedioic acid
CID 91377482
propan-2-yl 3,3-difluoroprop-2-enoate
CID 14616838
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
acetic acid;methyl 2-methyl-4-oxopent-2-enoate
CID 174282398

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-2-propan-2-yloxypent-2-enoic acid?
The IUPAC name of (E)-4-oxo-2-propan-2-yloxypent-2-enoic acid (CID 118491354) is (E)-4-oxo-2-propan-2-yloxypent-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-2-propan-2-yloxypent-2-enoic acid?
The canonical SMILES for (E)-4-oxo-2-propan-2-yloxypent-2-enoic acid is CC(=O)/C=C(/OC(C)C)C(=O)O.
What is the InChIKey of (E)-4-oxo-2-propan-2-yloxypent-2-enoic acid?
The InChIKey is PNJKXXQRERDPGI-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(2)12-7(8(10)11)4-6(3)9/h4-5H,1-3H3,(H,10,11)/b7-4+.
What are the key properties of (E)-4-oxo-2-propan-2-yloxypent-2-enoic acid?
(E)-4-oxo-2-propan-2-yloxypent-2-enoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-2-propan-2-yloxypent-2-enoic acid is sourced from PubChem (CID 118491354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).