1-hydroxybutyl 2-methylprop-2-enoate;1-hydroxyhexyl prop-2-enoate

C17H30O6 — CID 20527696

IUPAC1-hydroxybutyl 2-methylprop-2-enoate;1-hydroxyhexyl prop-2-enoate
SMILESC=C(C)C(=O)OC(O)CCC.C=CC(=O)OC(O)CCCCC
InChIInChI=1S/C9H16O3.C8H14O3/c1-3-5-6-7-9(11)12-8(10)4-2;1-4-5-7(9)11-8(10)6(2)3/h4,9,11H,2-3,5-7H2,1H3;7,9H,2,4-5H2,1,3H3
InChIKeyXPTIDJPBZHGEPX-UHFFFAOYSA-N
MW330.42 g/mol
LogP2.84
Rot. Bonds10

About 1-hydroxybutyl 2-methylprop-2-enoate;1-hydroxyhexyl prop-2-enoate

1-hydroxybutyl 2-methylprop-2-enoate;1-hydroxyhexyl prop-2-enoate (PubChem CID 20527696) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is 1-hydroxybutyl 2-methylprop-2-enoate;1-hydroxyhexyl prop-2-enoate.

Molecular Properties

Compound Name1-hydroxybutyl 2-methylprop-2-enoate;1-hydroxyhexyl prop-2-enoate
PubChem CID20527696
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Name1-hydroxybutyl 2-methylprop-2-enoate;1-hydroxyhexyl prop-2-enoate
SMILESC=C(C)C(=O)OC(O)CCC.C=CC(=O)OC(O)CCCCC
InChIInChI=1S/C9H16O3.C8H14O3/c1-3-5-6-7-9(11)12-8(10)4-2;1-4-5-7(9)11-8(10)6(2)3/h4,9,11H,2-3,5-7H2,1H3;7,9H,2,4-5H2,1,3H3
InChIKeyXPTIDJPBZHGEPX-UHFFFAOYSA-N
XLogP2.84
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-hydroxybutyl 2-methylprop-2-enoate;1-hydroxyhexyl prop-2-enoate?
The IUPAC name of 1-hydroxybutyl 2-methylprop-2-enoate;1-hydroxyhexyl prop-2-enoate (CID 20527696) is 1-hydroxybutyl 2-methylprop-2-enoate;1-hydroxyhexyl prop-2-enoate.
What is the SMILES notation for 1-hydroxybutyl 2-methylprop-2-enoate;1-hydroxyhexyl prop-2-enoate?
The canonical SMILES for 1-hydroxybutyl 2-methylprop-2-enoate;1-hydroxyhexyl prop-2-enoate is C=C(C)C(=O)OC(O)CCC.C=CC(=O)OC(O)CCCCC.
What is the InChIKey of 1-hydroxybutyl 2-methylprop-2-enoate;1-hydroxyhexyl prop-2-enoate?
The InChIKey is XPTIDJPBZHGEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3.C8H14O3/c1-3-5-6-7-9(11)12-8(10)4-2;1-4-5-7(9)11-8(10)6(2)3/h4,9,11H,2-3,5-7H2,1H3;7,9H,2,4-5H2,1,3H3.
What are the key properties of 1-hydroxybutyl 2-methylprop-2-enoate;1-hydroxyhexyl prop-2-enoate?
1-hydroxybutyl 2-methylprop-2-enoate;1-hydroxyhexyl prop-2-enoate has a molecular weight of 330.42 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybutyl 2-methylprop-2-enoate;1-hydroxyhexyl prop-2-enoate is sourced from PubChem (CID 20527696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).