2-hept-1-en-2-yloxyethyl 2-methylprop-2-enoate

C13H22O3 — CID 169002157

IUPAC2-hept-1-en-2-yloxyethyl 2-methylprop-2-enoate
SMILESC=C(CCCCC)OCCOC(=O)C(=C)C
InChIInChI=1S/C13H22O3/c1-5-6-7-8-12(4)15-9-10-16-13(14)11(2)3/h2,4-10H2,1,3H3
InChIKeyGKKJQIRQQYANQW-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.22
Rot. Bonds9

About 2-hept-1-en-2-yloxyethyl 2-methylprop-2-enoate

2-hept-1-en-2-yloxyethyl 2-methylprop-2-enoate (PubChem CID 169002157) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-hept-1-en-2-yloxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-hept-1-en-2-yloxyethyl 2-methylprop-2-enoate
PubChem CID169002157
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-hept-1-en-2-yloxyethyl 2-methylprop-2-enoate
SMILESC=C(CCCCC)OCCOC(=O)C(=C)C
InChIInChI=1S/C13H22O3/c1-5-6-7-8-12(4)15-9-10-16-13(14)11(2)3/h2,4-10H2,1,3H3
InChIKeyGKKJQIRQQYANQW-UHFFFAOYSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
2-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314
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
2-[2-[2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 102117026
butyl 2-methylprop-2-enoate;carbamic acid
CID 174813698
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
methane;nonyl 2-methylprop-2-enoate
CID 174847930
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670

Frequently Asked Questions

What is the IUPAC name of 2-hept-1-en-2-yloxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-hept-1-en-2-yloxyethyl 2-methylprop-2-enoate (CID 169002157) is 2-hept-1-en-2-yloxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-hept-1-en-2-yloxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-hept-1-en-2-yloxyethyl 2-methylprop-2-enoate is C=C(CCCCC)OCCOC(=O)C(=C)C.
What is the InChIKey of 2-hept-1-en-2-yloxyethyl 2-methylprop-2-enoate?
The InChIKey is GKKJQIRQQYANQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-6-7-8-12(4)15-9-10-16-13(14)11(2)3/h2,4-10H2,1,3H3.
What are the key properties of 2-hept-1-en-2-yloxyethyl 2-methylprop-2-enoate?
2-hept-1-en-2-yloxyethyl 2-methylprop-2-enoate has a molecular weight of 226.32 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-1-en-2-yloxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 169002157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).