[3-hydroxy-2-(hydroxymethyl)-2-prop-2-enylpent-4-enyl] prop-2-enoate

C12H18O4 — CID 87531602

IUPAC[3-hydroxy-2-(hydroxymethyl)-2-prop-2-enylpent-4-enyl] prop-2-enoate
SMILESC=CCC(CO)(COC(=O)C=C)C(O)C=C
InChIInChI=1S/C12H18O4/c1-4-7-12(8-13,10(14)5-2)9-16-11(15)6-3/h4-6,10,13-14H,1-3,7-9H2
InChIKeyDAGKNBKDUGAPQG-UHFFFAOYSA-N
MW226.27 g/mol
LogP0.82
Rot. Bonds8

About [3-hydroxy-2-(hydroxymethyl)-2-prop-2-enylpent-4-enyl] prop-2-enoate

[3-hydroxy-2-(hydroxymethyl)-2-prop-2-enylpent-4-enyl] prop-2-enoate (PubChem CID 87531602) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)-2-prop-2-enylpent-4-enyl] prop-2-enoate.

Molecular Properties

Compound Name[3-hydroxy-2-(hydroxymethyl)-2-prop-2-enylpent-4-enyl] prop-2-enoate
PubChem CID87531602
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[3-hydroxy-2-(hydroxymethyl)-2-prop-2-enylpent-4-enyl] prop-2-enoate
SMILESC=CCC(CO)(COC(=O)C=C)C(O)C=C
InChIInChI=1S/C12H18O4/c1-4-7-12(8-13,10(14)5-2)9-16-11(15)6-3/h4-6,10,13-14H,1-3,7-9H2
InChIKeyDAGKNBKDUGAPQG-UHFFFAOYSA-N
XLogP0.82
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.82
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

2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 159925069
[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 159645135
2,2,3-trihydroxypropyl prop-2-enoate
CID 141124869
boranuide;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 161197836
5,5-bis(prop-2-enyl)octa-1,7-dien-4-yl prop-2-enoate
CID 175494694
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
2,2,2-tri(prop-2-enoyloxy)ethyl prop-2-enoate
CID 19981602
2-[1-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxyethoxy]ethyl prop-2-enoate
CID 175045459
ethane-1,2-diamine;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 131736476
(2,2-dimethyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 161076585
[2,2-bis(prop-2-enoxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 155625651
2,2-dimethylbutyl prop-2-enoate;methanediol
CID 143956030

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(hydroxymethyl)-2-prop-2-enylpent-4-enyl] prop-2-enoate?
The IUPAC name of [3-hydroxy-2-(hydroxymethyl)-2-prop-2-enylpent-4-enyl] prop-2-enoate (CID 87531602) is [3-hydroxy-2-(hydroxymethyl)-2-prop-2-enylpent-4-enyl] prop-2-enoate.
What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)-2-prop-2-enylpent-4-enyl] prop-2-enoate?
The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)-2-prop-2-enylpent-4-enyl] prop-2-enoate is C=CCC(CO)(COC(=O)C=C)C(O)C=C.
What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)-2-prop-2-enylpent-4-enyl] prop-2-enoate?
The InChIKey is DAGKNBKDUGAPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-7-12(8-13,10(14)5-2)9-16-11(15)6-3/h4-6,10,13-14H,1-3,7-9H2.
What are the key properties of [3-hydroxy-2-(hydroxymethyl)-2-prop-2-enylpent-4-enyl] prop-2-enoate?
[3-hydroxy-2-(hydroxymethyl)-2-prop-2-enylpent-4-enyl] prop-2-enoate has a molecular weight of 226.27 g/mol, XLogP of 0.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(hydroxymethyl)-2-prop-2-enylpent-4-enyl] prop-2-enoate is sourced from PubChem (CID 87531602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).