(2-heptyl-5-methyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate

C17H30O4 — CID 102103524

IUPAC(2-heptyl-5-methyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1(C)COC(CCCCCCC)OC1
InChIInChI=1S/C17H30O4/c1-5-6-7-8-9-10-15-19-11-17(4,12-20-15)13-21-16(18)14(2)3/h15H,2,5-13H2,1,3-4H3
InChIKeyJWMWULQTHXFYOC-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.85
Rot. Bonds9

About (2-heptyl-5-methyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate

(2-heptyl-5-methyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate (PubChem CID 102103524) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is (2-heptyl-5-methyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-heptyl-5-methyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate
PubChem CID102103524
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name(2-heptyl-5-methyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1(C)COC(CCCCCCC)OC1
InChIInChI=1S/C17H30O4/c1-5-6-7-8-9-10-15-19-11-17(4,12-20-15)13-21-16(18)14(2)3/h15H,2,5-13H2,1,3-4H3
InChIKeyJWMWULQTHXFYOC-UHFFFAOYSA-N
XLogP3.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hexyl-5-methyl-1,3-dioxane-5-carboxylic acid
CID 3477078
(5-methyl-2-phenyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate
CID 88985259
sodium 2-decyl-5-methyl-1,3-dioxane-5-carboxylate
CID 102005938
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
(4-nonylcyclohexyl) 2-methylprop-2-enoate
CID 141237341
[2-(2-methyloxiran-2-yl)oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 141396871
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
methane;tridecyl 2-methylprop-2-enoate
CID 174863529

Frequently Asked Questions

What is the IUPAC name of (2-heptyl-5-methyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate?
The IUPAC name of (2-heptyl-5-methyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate (CID 102103524) is (2-heptyl-5-methyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate.
What is the SMILES notation for (2-heptyl-5-methyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate?
The canonical SMILES for (2-heptyl-5-methyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1(C)COC(CCCCCCC)OC1.
What is the InChIKey of (2-heptyl-5-methyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate?
The InChIKey is JWMWULQTHXFYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-5-6-7-8-9-10-15-19-11-17(4,12-20-15)13-21-16(18)14(2)3/h15H,2,5-13H2,1,3-4H3.
What are the key properties of (2-heptyl-5-methyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate?
(2-heptyl-5-methyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate has a molecular weight of 298.42 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptyl-5-methyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate is sourced from PubChem (CID 102103524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).