1-prop-2-enoyloxybutyl 6-hydroxy-2-methylidenehexanoate

C14H22O5 — CID 54355105

IUPAC1-prop-2-enoyloxybutyl 6-hydroxy-2-methylidenehexanoate
SMILESC=CC(=O)OC(CCC)OC(=O)C(=C)CCCCO
InChIInChI=1S/C14H22O5/c1-4-8-13(18-12(16)5-2)19-14(17)11(3)9-6-7-10-15/h5,13,15H,2-4,6-10H2,1H3
InChIKeyUIOLHLITMFOBOA-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.10
Rot. Bonds10

About 1-prop-2-enoyloxybutyl 6-hydroxy-2-methylidenehexanoate

1-prop-2-enoyloxybutyl 6-hydroxy-2-methylidenehexanoate (PubChem CID 54355105) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is 1-prop-2-enoyloxybutyl 6-hydroxy-2-methylidenehexanoate.

Molecular Properties

Compound Name1-prop-2-enoyloxybutyl 6-hydroxy-2-methylidenehexanoate
PubChem CID54355105
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name1-prop-2-enoyloxybutyl 6-hydroxy-2-methylidenehexanoate
SMILESC=CC(=O)OC(CCC)OC(=O)C(=C)CCCCO
InChIInChI=1S/C14H22O5/c1-4-8-13(18-12(16)5-2)19-14(17)11(3)9-6-7-10-15/h5,13,15H,2-4,6-10H2,1H3
InChIKeyUIOLHLITMFOBOA-UHFFFAOYSA-N
XLogP2.10
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Ethenylhexanoic acid;1-hydroxyethyl 2-methylprop-2-enoate;trifluoromethyl prop-2-enoate
CID 174508223
ethyl (2Z)-2-(hydroxymethylidene)-6-(oxan-2-yloxy)hexanoate
CID 134922654
2-Methylidene-5,5-bis(prop-2-enoxy)pentanoic acid
CID 17928993
1-Prop-2-enoyloxyethyl 6-hydroxyhexanoate
CID 18533699
Butyl 6-hydroxy-2-methylidenehexanoate
CID 18544583
1-Hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one
CID 18674860
4-Hydroxybutyl 2-methylidenehexanoate
CID 20263307
1-Hydroxybutyl 2-methylprop-2-enoate;1-hydroxyhexyl prop-2-enoate
CID 20527696
2-Methylidene-6-(2-methylprop-2-enoyloxy)hexanoic acid
CID 22104604
5-Hexanoyloxy-5-hydroxy-2-methylidenepentanoic acid
CID 22639725
Prop-2-enoyl 8-hydroxy-2-methylidene-8-prop-2-enoyloxyoctanoate
CID 54225715
6,6-Diethoxy-2-methylidenehexanoic acid
CID 54416566

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enoyloxybutyl 6-hydroxy-2-methylidenehexanoate?
The IUPAC name of 1-prop-2-enoyloxybutyl 6-hydroxy-2-methylidenehexanoate (CID 54355105) is 1-prop-2-enoyloxybutyl 6-hydroxy-2-methylidenehexanoate.
What is the SMILES notation for 1-prop-2-enoyloxybutyl 6-hydroxy-2-methylidenehexanoate?
The canonical SMILES for 1-prop-2-enoyloxybutyl 6-hydroxy-2-methylidenehexanoate is C=CC(=O)OC(CCC)OC(=O)C(=C)CCCCO.
What is the InChIKey of 1-prop-2-enoyloxybutyl 6-hydroxy-2-methylidenehexanoate?
The InChIKey is UIOLHLITMFOBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-4-8-13(18-12(16)5-2)19-14(17)11(3)9-6-7-10-15/h5,13,15H,2-4,6-10H2,1H3.
What are the key properties of 1-prop-2-enoyloxybutyl 6-hydroxy-2-methylidenehexanoate?
1-prop-2-enoyloxybutyl 6-hydroxy-2-methylidenehexanoate has a molecular weight of 270.32 g/mol, XLogP of 2.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enoyloxybutyl 6-hydroxy-2-methylidenehexanoate is sourced from PubChem (CID 54355105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).