buta-1,3-diene;hex-2-enedioic acid

C10H14O4 — CID 88804765

IUPACbuta-1,3-diene;hex-2-enedioic acid
SMILESC=CC=C.O=C(O)C=CCCC(=O)O
InChIInChI=1S/C6H8O4.C4H6/c7-5(8)3-1-2-4-6(9)10;1-3-4-2/h1,3H,2,4H2,(H,7,8)(H,9,10);3-4H,1-2H2
InChIKeyJAFKBEHQULDBLS-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.85
Rot. Bonds5

About buta-1,3-diene;hex-2-enedioic acid

buta-1,3-diene;hex-2-enedioic acid (PubChem CID 88804765) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is buta-1,3-diene;hex-2-enedioic acid.

Molecular Properties

Compound Namebuta-1,3-diene;hex-2-enedioic acid
PubChem CID88804765
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namebuta-1,3-diene;hex-2-enedioic acid
SMILESC=CC=C.O=C(O)C=CCCC(=O)O
InChIInChI=1S/C6H8O4.C4H6/c7-5(8)3-1-2-4-6(9)10;1-3-4-2/h1,3H,2,4H2,(H,7,8)(H,9,10);3-4H,1-2H2
InChIKeyJAFKBEHQULDBLS-UHFFFAOYSA-N
XLogP1.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(E)-pent-2-enoic acid;pent-4-enoic acid
CID 118691539
(E)-6-ethenoxy-6-oxohex-2-enoic acid
CID 67924628
(Z)-undec-2-enedioic acid
CID 59435158
(4E,8E)-dodeca-4,8-dienedioic acid
CID 6537917
(E)-6-amino-6-oxohex-4-enoic acid
CID 15250668
(33Z)-octatetraconta-2,33-dienedioic acid
CID 87703838
hexadec-2-enoic acid;hex-4-enoic acid
CID 175092895
(E)-hex-2-enoic acid
CID 5282707
buta-1,3-diene;decanedioic acid
CID 87614862
tritriacont-32-enoic acid
CID 54063641
hept-6-enoic acid;undec-10-enoic acid
CID 87675195
nonadec-18-enoic acid
CID 543857

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;hex-2-enedioic acid?
The IUPAC name of buta-1,3-diene;hex-2-enedioic acid (CID 88804765) is buta-1,3-diene;hex-2-enedioic acid.
What is the SMILES notation for buta-1,3-diene;hex-2-enedioic acid?
The canonical SMILES for buta-1,3-diene;hex-2-enedioic acid is C=CC=C.O=C(O)C=CCCC(=O)O.
What is the InChIKey of buta-1,3-diene;hex-2-enedioic acid?
The InChIKey is JAFKBEHQULDBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4.C4H6/c7-5(8)3-1-2-4-6(9)10;1-3-4-2/h1,3H,2,4H2,(H,7,8)(H,9,10);3-4H,1-2H2.
What are the key properties of buta-1,3-diene;hex-2-enedioic acid?
buta-1,3-diene;hex-2-enedioic acid has a molecular weight of 198.22 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;hex-2-enedioic acid is sourced from PubChem (CID 88804765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).