(E)-but-2-enedioic acid;1-ethenoxybutane

C10H16O5 — CID 18004020

IUPAC(E)-but-2-enedioic acid;1-ethenoxybutane
SMILESC=COCCCC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C6H12O.C4H4O4/c1-3-5-6-7-4-2;5-3(6)1-2-4(7)8/h4H,2-3,5-6H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNHIGNFAKGQDHPB-WLHGVMLRSA-N
MW216.23 g/mol
LogP1.66
Rot. Bonds6

About (E)-but-2-enedioic acid;1-ethenoxybutane

(E)-but-2-enedioic acid;1-ethenoxybutane (PubChem CID 18004020) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-ethenoxybutane.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-ethenoxybutane
PubChem CID18004020
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name(E)-but-2-enedioic acid;1-ethenoxybutane
SMILESC=COCCCC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C6H12O.C4H4O4/c1-3-5-6-7-4-2;5-3(6)1-2-4(7)8/h4H,2-3,5-6H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNHIGNFAKGQDHPB-WLHGVMLRSA-N
XLogP1.66
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;1-ethenoxybutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethenoxybutane;hydrate
CID 174447139
(Z)-but-2-enedioic acid;ethenoxyethane
CID 87901809
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate
CID 173368296
(Z)-but-2-enedioic acid;hex-1-ene
CID 88803963
(E)-4-(2-ethenoxyethoxy)-4-oxobut-2-enoic acid
CID 139924951
1-ethenoxytriacontane
CID 14647805
but-2-enedioic acid;undecane
CID 157202832
1,4-bis(ethenoxy)butane;butane
CID 158192522
buta-1,3-diene;4-butoxycarbonylpenta-2,4-dienoic acid
CID 88761421
5-ethenoxypent-2-enoic acid
CID 173182638
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-ethenoxybutane?
The IUPAC name of (E)-but-2-enedioic acid;1-ethenoxybutane (CID 18004020) is (E)-but-2-enedioic acid;1-ethenoxybutane.
What is the SMILES notation for (E)-but-2-enedioic acid;1-ethenoxybutane?
The canonical SMILES for (E)-but-2-enedioic acid;1-ethenoxybutane is C=COCCCC.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-ethenoxybutane?
The InChIKey is NHIGNFAKGQDHPB-WLHGVMLRSA-N. The full InChI is InChI=1S/C6H12O.C4H4O4/c1-3-5-6-7-4-2;5-3(6)1-2-4(7)8/h4H,2-3,5-6H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-ethenoxybutane?
(E)-but-2-enedioic acid;1-ethenoxybutane has a molecular weight of 216.23 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-ethenoxybutane is sourced from PubChem (CID 18004020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).