prop-2-enoxymethyl 6-methoxy-2-methylhept-2-enoate

C13H22O4 — CID 174057656

IUPACprop-2-enoxymethyl 6-methoxy-2-methylhept-2-enoate
SMILESC=CCOCOC(=O)C(C)=CCCC(C)OC
InChIInChI=1S/C13H22O4/c1-5-9-16-10-17-13(14)11(2)7-6-8-12(3)15-4/h5,7,12H,1,6,8-10H2,2-4H3
InChIKeyAPBIRBVLDXGWPQ-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.45
Rot. Bonds9

About prop-2-enoxymethyl 6-methoxy-2-methylhept-2-enoate

prop-2-enoxymethyl 6-methoxy-2-methylhept-2-enoate (PubChem CID 174057656) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is prop-2-enoxymethyl 6-methoxy-2-methylhept-2-enoate.

Molecular Properties

Compound Nameprop-2-enoxymethyl 6-methoxy-2-methylhept-2-enoate
PubChem CID174057656
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameprop-2-enoxymethyl 6-methoxy-2-methylhept-2-enoate
SMILESC=CCOCOC(=O)C(C)=CCCC(C)OC
InChIInChI=1S/C13H22O4/c1-5-9-16-10-17-13(14)11(2)7-6-8-12(3)15-4/h5,7,12H,1,6,8-10H2,2-4H3
InChIKeyAPBIRBVLDXGWPQ-UHFFFAOYSA-N
XLogP2.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

prop-2-enoxymethyl 5-methoxy-2-methylpent-2-enoate
CID 174057728
prop-2-enyl 6-hydroxy-2-methylhept-2-enoate
CID 173239846
(E)-6-methoxy-2-methylhept-2-enoic acid
CID 22026595
2-hydroxypropanoic acid;prop-2-enoxymethyl 2-methylprop-2-enoate
CID 118254217
methyl 2-methylhepta-2,6-dienoate
CID 54478570
prop-2-enoxymethyl 4-(2-ethoxy-2-methoxyethoxy)-2-methylidenebutanoate
CID 87095016
2-methyl-6-(2-methylprop-2-enoyloxy)hept-2-enoic acid
CID 174542655
3-methoxyhept-6-en-2-one
CID 45085639
6,6-dimethoxy-2-methylhex-2-enamide
CID 91543963
prop-2-enyl 4-amino-2-methylpent-2-enoate
CID 173130673
prop-2-enoxymethyl 3-cyclopentyl-2-methylbut-2-enoate
CID 174057672
2-acetyloxyethyl 5-acetyloxy-2-methylpent-2-enoate
CID 157306081

Frequently Asked Questions

What is the IUPAC name of prop-2-enoxymethyl 6-methoxy-2-methylhept-2-enoate?
The IUPAC name of prop-2-enoxymethyl 6-methoxy-2-methylhept-2-enoate (CID 174057656) is prop-2-enoxymethyl 6-methoxy-2-methylhept-2-enoate.
What is the SMILES notation for prop-2-enoxymethyl 6-methoxy-2-methylhept-2-enoate?
The canonical SMILES for prop-2-enoxymethyl 6-methoxy-2-methylhept-2-enoate is C=CCOCOC(=O)C(C)=CCCC(C)OC.
What is the InChIKey of prop-2-enoxymethyl 6-methoxy-2-methylhept-2-enoate?
The InChIKey is APBIRBVLDXGWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-9-16-10-17-13(14)11(2)7-6-8-12(3)15-4/h5,7,12H,1,6,8-10H2,2-4H3.
What are the key properties of prop-2-enoxymethyl 6-methoxy-2-methylhept-2-enoate?
prop-2-enoxymethyl 6-methoxy-2-methylhept-2-enoate has a molecular weight of 242.31 g/mol, XLogP of 2.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoxymethyl 6-methoxy-2-methylhept-2-enoate is sourced from PubChem (CID 174057656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).