2-hydroxybutyl 6-hydroxy-2-methyl-3-prop-2-enoyloxyhept-2-enoate

C15H24O6 — CID 175547756

IUPAC2-hydroxybutyl 6-hydroxy-2-methyl-3-prop-2-enoyloxyhept-2-enoate
SMILESC=CC(=O)OC(CCC(C)O)=C(C)C(=O)OCC(O)CC
InChIInChI=1S/C15H24O6/c1-5-12(17)9-20-15(19)11(4)13(8-7-10(3)16)21-14(18)6-2/h6,10,12,16-17H,2,5,7-9H2,1,3-4H3
InChIKeyYNHSJKGBGPPZCN-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.46
Rot. Bonds9

About 2-hydroxybutyl 6-hydroxy-2-methyl-3-prop-2-enoyloxyhept-2-enoate

2-hydroxybutyl 6-hydroxy-2-methyl-3-prop-2-enoyloxyhept-2-enoate (PubChem CID 175547756) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-hydroxybutyl 6-hydroxy-2-methyl-3-prop-2-enoyloxyhept-2-enoate.

Molecular Properties

Compound Name2-hydroxybutyl 6-hydroxy-2-methyl-3-prop-2-enoyloxyhept-2-enoate
PubChem CID175547756
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name2-hydroxybutyl 6-hydroxy-2-methyl-3-prop-2-enoyloxyhept-2-enoate
SMILESC=CC(=O)OC(CCC(C)O)=C(C)C(=O)OCC(O)CC
InChIInChI=1S/C15H24O6/c1-5-12(17)9-20-15(19)11(4)13(8-7-10(3)16)21-14(18)6-2/h6,10,12,16-17H,2,5,7-9H2,1,3-4H3
InChIKeyYNHSJKGBGPPZCN-UHFFFAOYSA-N
XLogP1.46
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
6-methylheptyl 2,14-dimethyl-3-prop-2-enoyloxypentadec-2-enoate
CID 175416631
6-methylheptyl 2-methyl-3-prop-2-enoyloxypentadec-2-enoate
CID 175268025
methyl 2-methyl-3-prop-2-enoyloxyhept-2-enoate
CID 174418180
2-hydroxybutyl 4-oxo-4-prop-2-enoylperoxybutanoate
CID 175863473
2-methylbutyl 2-prop-2-enoyloxyprop-2-enoate
CID 139836551
2-hydroxypropyl 5-hydroxy-2-methylhept-2-enoate
CID 57065563
2-hydroxybutyl prop-2-enoate;2-methyloxirane
CID 141341823
1-(2-hydroxypropoxy)prop-1-enyl prop-2-enoate
CID 175902908
2-hydroxypropyl 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174853602
4-methylhexyl prop-2-enoate
CID 58980362
(2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-[2-(2-methylbutanoyloxy)ethyl]azanium
CID 162495521

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutyl 6-hydroxy-2-methyl-3-prop-2-enoyloxyhept-2-enoate?
The IUPAC name of 2-hydroxybutyl 6-hydroxy-2-methyl-3-prop-2-enoyloxyhept-2-enoate (CID 175547756) is 2-hydroxybutyl 6-hydroxy-2-methyl-3-prop-2-enoyloxyhept-2-enoate.
What is the SMILES notation for 2-hydroxybutyl 6-hydroxy-2-methyl-3-prop-2-enoyloxyhept-2-enoate?
The canonical SMILES for 2-hydroxybutyl 6-hydroxy-2-methyl-3-prop-2-enoyloxyhept-2-enoate is C=CC(=O)OC(CCC(C)O)=C(C)C(=O)OCC(O)CC.
What is the InChIKey of 2-hydroxybutyl 6-hydroxy-2-methyl-3-prop-2-enoyloxyhept-2-enoate?
The InChIKey is YNHSJKGBGPPZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6/c1-5-12(17)9-20-15(19)11(4)13(8-7-10(3)16)21-14(18)6-2/h6,10,12,16-17H,2,5,7-9H2,1,3-4H3.
What are the key properties of 2-hydroxybutyl 6-hydroxy-2-methyl-3-prop-2-enoyloxyhept-2-enoate?
2-hydroxybutyl 6-hydroxy-2-methyl-3-prop-2-enoyloxyhept-2-enoate has a molecular weight of 300.35 g/mol, XLogP of 1.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutyl 6-hydroxy-2-methyl-3-prop-2-enoyloxyhept-2-enoate is sourced from PubChem (CID 175547756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).