pentyl 2-(hydroxymethyl)-2-prop-2-enylpent-4-enoate

C14H24O3 — CID 87378162

IUPACpentyl 2-(hydroxymethyl)-2-prop-2-enylpent-4-enoate
SMILESC=CCC(CO)(CC=C)C(=O)OCCCCC
InChIInChI=1S/C14H24O3/c1-4-7-8-11-17-13(16)14(12-15,9-5-2)10-6-3/h5-6,15H,2-4,7-12H2,1H3
InChIKeyLREHIYBMWFFTIW-UHFFFAOYSA-N
MW240.34 g/mol
LogP2.85
Rot. Bonds10

About pentyl 2-(hydroxymethyl)-2-prop-2-enylpent-4-enoate

pentyl 2-(hydroxymethyl)-2-prop-2-enylpent-4-enoate (PubChem CID 87378162) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is pentyl 2-(hydroxymethyl)-2-prop-2-enylpent-4-enoate.

Molecular Properties

Compound Namepentyl 2-(hydroxymethyl)-2-prop-2-enylpent-4-enoate
PubChem CID87378162
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Namepentyl 2-(hydroxymethyl)-2-prop-2-enylpent-4-enoate
SMILESC=CCC(CO)(CC=C)C(=O)OCCCCC
InChIInChI=1S/C14H24O3/c1-4-7-8-11-17-13(16)14(12-15,9-5-2)10-6-3/h5-6,15H,2-4,7-12H2,1H3
InChIKeyLREHIYBMWFFTIW-UHFFFAOYSA-N
XLogP2.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
CID 139170510
dipentyl 2-methyl-2-prop-2-enylpropanedioate
CID 171777546
heptadecyl 2,2-bis(hydroxymethyl)butanoate
CID 90164651
dipentyl 2-butyl-2-prop-2-enylpropanedioate
CID 141391860
2-methyl-2-pentoxycarbonylpent-4-enoic acid
CID 175563295
octyl 2,2-dioctyldecanoate
CID 90110447
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
hexyl 2,2-dihexyloctanoate
CID 90110386
azane;hexyl 2,2-dihexyloctanoate
CID 90110385
2,2-bis(hydroxymethyl)propane-1,3-diol;pentyl prop-2-enoate
CID 160979540
heptyl 2-hydroxy-2-methylbut-3-enoate
CID 20521944
(2-heptadecoxy-2-oxoethyl) 2,2-bis(hydroxymethyl)butanoate
CID 90164663

Frequently Asked Questions

What is the IUPAC name of pentyl 2-(hydroxymethyl)-2-prop-2-enylpent-4-enoate?
The IUPAC name of pentyl 2-(hydroxymethyl)-2-prop-2-enylpent-4-enoate (CID 87378162) is pentyl 2-(hydroxymethyl)-2-prop-2-enylpent-4-enoate.
What is the SMILES notation for pentyl 2-(hydroxymethyl)-2-prop-2-enylpent-4-enoate?
The canonical SMILES for pentyl 2-(hydroxymethyl)-2-prop-2-enylpent-4-enoate is C=CCC(CO)(CC=C)C(=O)OCCCCC.
What is the InChIKey of pentyl 2-(hydroxymethyl)-2-prop-2-enylpent-4-enoate?
The InChIKey is LREHIYBMWFFTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-4-7-8-11-17-13(16)14(12-15,9-5-2)10-6-3/h5-6,15H,2-4,7-12H2,1H3.
What are the key properties of pentyl 2-(hydroxymethyl)-2-prop-2-enylpent-4-enoate?
pentyl 2-(hydroxymethyl)-2-prop-2-enylpent-4-enoate has a molecular weight of 240.34 g/mol, XLogP of 2.85, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(hydroxymethyl)-2-prop-2-enylpent-4-enoate is sourced from PubChem (CID 87378162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).