8-methylnonyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxetane

C21H38O5 — CID 175474379

IUPAC8-methylnonyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxetane
SMILESC1COC1.C=C(C)C(=O)O.C=C(C)C(=O)OCCCCCCCC(C)C
InChIInChI=1S/C14H26O2.C4H6O2.C3H6O/c1-12(2)10-8-6-5-7-9-11-16-14(15)13(3)4;1-3(2)4(5)6;1-2-4-3-1/h12H,3,5-11H2,1-2,4H3;1H2,2H3,(H,5,6);1-3H2
InChIKeyTZESMUDVQOZALF-UHFFFAOYSA-N
MW370.53 g/mol
LogP5.16
Rot. Bonds10

About 8-methylnonyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxetane

8-methylnonyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxetane (PubChem CID 175474379) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is 8-methylnonyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxetane.

Molecular Properties

Compound Name8-methylnonyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxetane
PubChem CID175474379
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Name8-methylnonyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxetane
SMILESC1COC1.C=C(C)C(=O)O.C=C(C)C(=O)OCCCCCCCC(C)C
InChIInChI=1S/C14H26O2.C4H6O2.C3H6O/c1-12(2)10-8-6-5-7-9-11-16-14(15)13(3)4;1-3(2)4(5)6;1-2-4-3-1/h12H,3,5-11H2,1-2,4H3;1H2,2H3,(H,5,6);1-3H2
InChIKeyTZESMUDVQOZALF-UHFFFAOYSA-N
XLogP5.16
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 55.16
H-Bond Donors ≤ 51
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

6-methylheptyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 175749007
8-methylnonyl 2-methylprop-2-enoate;oxolan-2-ylmethyl 2-methylprop-2-enoate
CID 70019824
3-(6-methylheptoxycarbonyl)-2-methylidenebut-3-enoic acid
CID 139747803
2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid
CID 14453192
bis(14-methylpentadecyl) oxalate
CID 88541014
dodecyl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate;8-methylnonyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;2-methylpropyl 2-methylprop-2-enoate
CID 174792834
dodecyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 18508448
butyl 2-methylprop-2-enoate;6-methylheptyl prop-2-enoate
CID 175726078
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 134453301
3-(16-methylheptadecoxycarbonyl)but-3-enoic acid
CID 90733703
18-methylnonadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 139721174

Frequently Asked Questions

What is the IUPAC name of 8-methylnonyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxetane?
The IUPAC name of 8-methylnonyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxetane (CID 175474379) is 8-methylnonyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxetane.
What is the SMILES notation for 8-methylnonyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxetane?
The canonical SMILES for 8-methylnonyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxetane is C1COC1.C=C(C)C(=O)O.C=C(C)C(=O)OCCCCCCCC(C)C.
What is the InChIKey of 8-methylnonyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxetane?
The InChIKey is TZESMUDVQOZALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2.C4H6O2.C3H6O/c1-12(2)10-8-6-5-7-9-11-16-14(15)13(3)4;1-3(2)4(5)6;1-2-4-3-1/h12H,3,5-11H2,1-2,4H3;1H2,2H3,(H,5,6);1-3H2.
What are the key properties of 8-methylnonyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxetane?
8-methylnonyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxetane has a molecular weight of 370.53 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylnonyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxetane is sourced from PubChem (CID 175474379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).