4-(1-propylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid

C12H16O4 — CID 57098433

IUPAC4-(1-propylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid
SMILESC=C(C=CC(=O)O)C(=O)OC1(CCC)CC1
InChIInChI=1S/C12H16O4/c1-3-6-12(7-8-12)16-11(15)9(2)4-5-10(13)14/h4-5H,2-3,6-8H2,1H3,(H,13,14)
InChIKeySKIFWBVLCPJTJO-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.06
Rot. Bonds6

About 4-(1-propylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid

4-(1-propylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid (PubChem CID 57098433) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-(1-propylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name4-(1-propylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid
PubChem CID57098433
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name4-(1-propylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid
SMILESC=C(C=CC(=O)O)C(=O)OC1(CCC)CC1
InChIInChI=1S/C12H16O4/c1-3-6-12(7-8-12)16-11(15)9(2)4-5-10(13)14/h4-5H,2-3,6-8H2,1H3,(H,13,14)
InChIKeySKIFWBVLCPJTJO-UHFFFAOYSA-N
XLogP2.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(2-methoxyethyl)cyclopropyl]oxycarbonylpenta-2,4-dienoic acid
CID 87591637
4-oxo-4-(1-propylcyclopropyl)oxybut-2-enoic acid
CID 54213004
4-(1-heptan-3-ylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid
CID 87600976
4-hexoxycarbonylpenta-2,4-dienoic acid
CID 54259097
buta-1,3-diene;4-butoxycarbonylpenta-2,4-dienoic acid
CID 88761421
(1-ethylcyclopentyl) 2-methylidenebut-3-enoate
CID 148827736
4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 54551047
(3-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) 2-methylprop-2-enoate
CID 139845851
(E)-but-2-enedioic acid;bis(2-methylprop-1-ene)
CID 22055121
4-(2-methylbutoxycarbonyl)penta-2,4-dienoic acid
CID 87339303
(Z)-but-2-enedioic acid;propanoic acid
CID 88602405
oxiran-2-ylmethyl 2-methylprop-2-enoate;(1-propylcyclopropyl) prop-2-enoate
CID 87085924

Frequently Asked Questions

What is the IUPAC name of 4-(1-propylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid?
The IUPAC name of 4-(1-propylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid (CID 57098433) is 4-(1-propylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid.
What is the SMILES notation for 4-(1-propylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid?
The canonical SMILES for 4-(1-propylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid is C=C(C=CC(=O)O)C(=O)OC1(CCC)CC1.
What is the InChIKey of 4-(1-propylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid?
The InChIKey is SKIFWBVLCPJTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-6-12(7-8-12)16-11(15)9(2)4-5-10(13)14/h4-5H,2-3,6-8H2,1H3,(H,13,14).
What are the key properties of 4-(1-propylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid?
4-(1-propylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid has a molecular weight of 224.26 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-propylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid is sourced from PubChem (CID 57098433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).