ethyl 2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate;2-hydroxypropyl prop-2-enoate

C20H32O7 — CID 174894690

IUPACethyl 2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate;2-hydroxypropyl prop-2-enoate
SMILESC=C(C)C(=O)OCCCCCC(=C)C(=O)OCC.C=CC(=O)OCC(C)O
InChIInChI=1S/C14H22O4.C6H10O3/c1-5-17-14(16)12(4)9-7-6-8-10-18-13(15)11(2)3;1-3-6(8)9-4-5(2)7/h2,4-10H2,1,3H3;3,5,7H,1,4H2,2H3
InChIKeyCXZVCCHEPVYHFZ-UHFFFAOYSA-N
MW384.47 g/mol
LogP2.88
Rot. Bonds12

About ethyl 2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate;2-hydroxypropyl prop-2-enoate

ethyl 2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate;2-hydroxypropyl prop-2-enoate (PubChem CID 174894690) has the molecular formula C20H32O7 and a molecular weight of 384.47 g/mol. Its IUPAC name is ethyl 2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate;2-hydroxypropyl prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate;2-hydroxypropyl prop-2-enoate
PubChem CID174894690
Molecular FormulaC20H32O7
Molecular Weight384.47 g/mol
Exact Mass384.21
IUPAC Nameethyl 2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate;2-hydroxypropyl prop-2-enoate
SMILESC=C(C)C(=O)OCCCCCC(=C)C(=O)OCC.C=CC(=O)OCC(C)O
InChIInChI=1S/C14H22O4.C6H10O3/c1-5-17-14(16)12(4)9-7-6-8-10-18-13(15)11(2)3;1-3-6(8)9-4-5(2)7/h2,4-10H2,1,3H3;3,5,7H,1,4H2,2H3
InChIKeyCXZVCCHEPVYHFZ-UHFFFAOYSA-N
XLogP2.88
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate;2-hydroxypropyl prop-2-enoate?
The IUPAC name of ethyl 2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate;2-hydroxypropyl prop-2-enoate (CID 174894690) is ethyl 2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate;2-hydroxypropyl prop-2-enoate.
What is the SMILES notation for ethyl 2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate;2-hydroxypropyl prop-2-enoate?
The canonical SMILES for ethyl 2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate;2-hydroxypropyl prop-2-enoate is C=C(C)C(=O)OCCCCCC(=C)C(=O)OCC.C=CC(=O)OCC(C)O.
What is the InChIKey of ethyl 2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate;2-hydroxypropyl prop-2-enoate?
The InChIKey is CXZVCCHEPVYHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4.C6H10O3/c1-5-17-14(16)12(4)9-7-6-8-10-18-13(15)11(2)3;1-3-6(8)9-4-5(2)7/h2,4-10H2,1,3H3;3,5,7H,1,4H2,2H3.
What are the key properties of ethyl 2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate;2-hydroxypropyl prop-2-enoate?
ethyl 2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate;2-hydroxypropyl prop-2-enoate has a molecular weight of 384.47 g/mol, XLogP of 2.88, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate;2-hydroxypropyl prop-2-enoate is sourced from PubChem (CID 174894690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).