butane-1,4-diol;prop-2-enoyl 2-methylprop-2-enoate

C11H18O5 — CID 87815570

IUPACbutane-1,4-diol;prop-2-enoyl 2-methylprop-2-enoate
SMILESC=CC(=O)OC(=O)C(=C)C.OCCCCO
InChIInChI=1S/C7H8O3.C4H10O2/c1-4-6(8)10-7(9)5(2)3;5-3-1-2-4-6/h4H,1-2H2,3H3;5-6H,1-4H2
InChIKeyMXSGDTDERCHHOH-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.57
Rot. Bonds5

About butane-1,4-diol;prop-2-enoyl 2-methylprop-2-enoate

butane-1,4-diol;prop-2-enoyl 2-methylprop-2-enoate (PubChem CID 87815570) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is butane-1,4-diol;prop-2-enoyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutane-1,4-diol;prop-2-enoyl 2-methylprop-2-enoate
PubChem CID87815570
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namebutane-1,4-diol;prop-2-enoyl 2-methylprop-2-enoate
SMILESC=CC(=O)OC(=O)C(=C)C.OCCCCO
InChIInChI=1S/C7H8O3.C4H10O2/c1-4-6(8)10-7(9)5(2)3;5-3-1-2-4-6/h4H,1-2H2,3H3;5-6H,1-4H2
InChIKeyMXSGDTDERCHHOH-UHFFFAOYSA-N
XLogP0.57
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

prop-2-enoyl 2-methylprop-2-enoate;zinc
CID 146295420
butane;prop-2-enoyl 2-methylprop-2-enoate
CID 174895083
4-hydroxybutyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87503275
3-hydroxypropyl prop-2-enoate;methyl 2-methylprop-2-enoate
CID 86583983
prop-2-enoyl 2-(2-hydroxyethyl)but-2-enoate
CID 174585587
2-methylbuta-1,3-diene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 87864709
prop-2-enoyl 4,7-dihydroxy-2-methylhept-2-enoate
CID 174774557
methane;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate;2-prop-2-enoyloxyethyl 6-hydroxyhexanoate
CID 161182870
1-O-(2-hydroxyethyl) 4-O-(2-methylprop-2-enoyl) (Z)-but-2-enedioate
CID 155095280
oxaldehydoyl 2-methylprop-2-enoate
CID 87845932
dodecane-1,12-diol;2-methylprop-2-enoic acid;bis(prop-2-enoic acid)
CID 158703617
hexakis(hydroxymethyl 2-methylprop-2-enoate);hexakis(hydroxymethyl prop-2-enoate);methane
CID 160775085

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;prop-2-enoyl 2-methylprop-2-enoate?
The IUPAC name of butane-1,4-diol;prop-2-enoyl 2-methylprop-2-enoate (CID 87815570) is butane-1,4-diol;prop-2-enoyl 2-methylprop-2-enoate.
What is the SMILES notation for butane-1,4-diol;prop-2-enoyl 2-methylprop-2-enoate?
The canonical SMILES for butane-1,4-diol;prop-2-enoyl 2-methylprop-2-enoate is C=CC(=O)OC(=O)C(=C)C.OCCCCO.
What is the InChIKey of butane-1,4-diol;prop-2-enoyl 2-methylprop-2-enoate?
The InChIKey is MXSGDTDERCHHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3.C4H10O2/c1-4-6(8)10-7(9)5(2)3;5-3-1-2-4-6/h4H,1-2H2,3H3;5-6H,1-4H2.
What are the key properties of butane-1,4-diol;prop-2-enoyl 2-methylprop-2-enoate?
butane-1,4-diol;prop-2-enoyl 2-methylprop-2-enoate has a molecular weight of 230.26 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;prop-2-enoyl 2-methylprop-2-enoate is sourced from PubChem (CID 87815570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).