2-methylheptyl 2-methylprop-2-enoate;prop-2-enoic acid

C15H26O4 — CID 158597843

IUPAC2-methylheptyl 2-methylprop-2-enoate;prop-2-enoic acid
SMILESC=C(C)C(=O)OCC(C)CCCCC.C=CC(=O)O
InChIInChI=1S/C12H22O2.C3H4O2/c1-5-6-7-8-11(4)9-14-12(13)10(2)3;1-2-3(4)5/h11H,2,5-9H2,1,3-4H3;2H,1H2,(H,4,5)
InChIKeyHVGIAGKMJHXPMU-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.58
Rot. Bonds8

About 2-methylheptyl 2-methylprop-2-enoate;prop-2-enoic acid

2-methylheptyl 2-methylprop-2-enoate;prop-2-enoic acid (PubChem CID 158597843) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-methylheptyl 2-methylprop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Name2-methylheptyl 2-methylprop-2-enoate;prop-2-enoic acid
PubChem CID158597843
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name2-methylheptyl 2-methylprop-2-enoate;prop-2-enoic acid
SMILESC=C(C)C(=O)OCC(C)CCCCC.C=CC(=O)O
InChIInChI=1S/C12H22O2.C3H4O2/c1-5-6-7-8-11(4)9-14-12(13)10(2)3;1-2-3(4)5/h11H,2,5-9H2,1,3-4H3;2H,1H2,(H,4,5)
InChIKeyHVGIAGKMJHXPMU-UHFFFAOYSA-N
XLogP3.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hydroxy-2-methylhexyl) 2-methylprop-2-enoate
CID 139797896
[2,7,9-trimethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 175542458
hexyl 2-methylidenebutanoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 87479034
3-methylhexadecyl 2-methylprop-2-enoate
CID 140601644
2-hexadecyldocosyl 2-methylprop-2-enoate
CID 140764286
2-heptylundecyl 2-methylprop-2-enoate
CID 90816570
2-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate
CID 87149420
butyl prop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate
CID 172788583
[(2R)-2-hydroxytetradecyl] 2-methylprop-2-enoate
CID 99121360
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methylpropyl 2-methylprop-2-enoate;tris(prop-2-enoic acid)
CID 162192906
ethane;3-methylheptane;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173217493
butyl 2-methylprop-2-enoate;6-methylheptyl prop-2-enoate
CID 175726078

Frequently Asked Questions

What is the IUPAC name of 2-methylheptyl 2-methylprop-2-enoate;prop-2-enoic acid?
The IUPAC name of 2-methylheptyl 2-methylprop-2-enoate;prop-2-enoic acid (CID 158597843) is 2-methylheptyl 2-methylprop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for 2-methylheptyl 2-methylprop-2-enoate;prop-2-enoic acid?
The canonical SMILES for 2-methylheptyl 2-methylprop-2-enoate;prop-2-enoic acid is C=C(C)C(=O)OCC(C)CCCCC.C=CC(=O)O.
What is the InChIKey of 2-methylheptyl 2-methylprop-2-enoate;prop-2-enoic acid?
The InChIKey is HVGIAGKMJHXPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.C3H4O2/c1-5-6-7-8-11(4)9-14-12(13)10(2)3;1-2-3(4)5/h11H,2,5-9H2,1,3-4H3;2H,1H2,(H,4,5).
What are the key properties of 2-methylheptyl 2-methylprop-2-enoate;prop-2-enoic acid?
2-methylheptyl 2-methylprop-2-enoate;prop-2-enoic acid has a molecular weight of 270.37 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylheptyl 2-methylprop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 158597843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).