but-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid

C12H18O5 — CID 175499434

IUPACbut-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid
SMILESC=CCCO.C=CCOC(=O)C(=C)CC(=O)O
InChIInChI=1S/C8H10O4.C4H8O/c1-3-4-12-8(11)6(2)5-7(9)10;1-2-3-4-5/h3H,1-2,4-5H2,(H,9,10);2,5H,1,3-4H2
InChIKeyWBQMJTUOZVLKQS-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.30
Rot. Bonds7

About but-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid

but-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid (PubChem CID 175499434) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is but-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid.

Molecular Properties

Compound Namebut-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid
PubChem CID175499434
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namebut-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid
SMILESC=CCCO.C=CCOC(=O)C(=C)CC(=O)O
InChIInChI=1S/C8H10O4.C4H8O/c1-3-4-12-8(11)6(2)5-7(9)10;1-2-3-4-5/h3H,1-2,4-5H2,(H,9,10);2,5H,1,3-4H2
InChIKeyWBQMJTUOZVLKQS-UHFFFAOYSA-N
XLogP1.30
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

non-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid
CID 175499426
3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid
CID 54264281
3-hexa-1,5-dienoxycarbonylbut-3-enoic acid
CID 156869817
prop-2-enyl 2-methylidenebutanoate
CID 12684713
2-methylidenebutanedioic acid;prop-2-enyl prop-2-enoate
CID 87416560
prop-2-enyl 2-(fluoromethyl)prop-2-enoate
CID 67041234
3-but-3-enoxy-3-oxopropanoic acid
CID 87604674
barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride
CID 173454409
3-(2,2-dihydroxyethoxycarbonyl)but-3-enoic acid
CID 22167122
1-O-but-2-enyl 4-O-prop-2-enyl 2-methylidenebutanedioate
CID 175499446
3-methoxycarbonylbut-3-enoic acid
CID 4613903
3-[[4-(hydroxymethoxy)-4-oxobutanoyl]oxymethoxycarbonyl]but-3-enoic acid
CID 170666581

Frequently Asked Questions

What is the IUPAC name of but-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid?
The IUPAC name of but-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid (CID 175499434) is but-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid.
What is the SMILES notation for but-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid?
The canonical SMILES for but-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid is C=CCCO.C=CCOC(=O)C(=C)CC(=O)O.
What is the InChIKey of but-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid?
The InChIKey is WBQMJTUOZVLKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4.C4H8O/c1-3-4-12-8(11)6(2)5-7(9)10;1-2-3-4-5/h3H,1-2,4-5H2,(H,9,10);2,5H,1,3-4H2.
What are the key properties of but-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid?
but-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid has a molecular weight of 242.27 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid is sourced from PubChem (CID 175499434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).