1-O-ethyl 7-O-propan-2-yl 2-methylideneheptanedioate

C13H22O4 — CID 51031426

IUPAC1-O-ethyl 7-O-propan-2-yl 2-methylideneheptanedioate
SMILESC=C(CCCCC(=O)OC(C)C)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-5-16-13(15)11(4)8-6-7-9-12(14)17-10(2)3/h10H,4-9H2,1-3H3
InChIKeyYIMBWNCEQMMDMB-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.62
Rot. Bonds8

About 1-O-ethyl 7-O-propan-2-yl 2-methylideneheptanedioate

1-O-ethyl 7-O-propan-2-yl 2-methylideneheptanedioate (PubChem CID 51031426) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-O-ethyl 7-O-propan-2-yl 2-methylideneheptanedioate.

Molecular Properties

Compound Name1-O-ethyl 7-O-propan-2-yl 2-methylideneheptanedioate
PubChem CID51031426
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name1-O-ethyl 7-O-propan-2-yl 2-methylideneheptanedioate
SMILESC=C(CCCCC(=O)OC(C)C)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-5-16-13(15)11(4)8-6-7-9-12(14)17-10(2)3/h10H,4-9H2,1-3H3
InChIKeyYIMBWNCEQMMDMB-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
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

ethyl 2-methylideneicosanoate
CID 22336431
ethyl 10-methyl-2-methylidenedodecanoate
CID 139878414
ethene;ethyl 2-methylideneoctanoate
CID 87556875
ethyl 8-fluoro-2-methylideneoctanoate
CID 118365464
propan-2-yl undecanoate
CID 3016538
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
propan-2-yl 8-methyl-7-oxonon-8-enoate
CID 58451728
propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate
CID 58298977
ethyl 2-methylidene-5-trimethoxysilylpentanoate
CID 25168029
propan-2-yl 6-methylheptanoate
CID 23338189
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
ethyl 3-methylidene-2-oxooctanoate
CID 141091200

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 7-O-propan-2-yl 2-methylideneheptanedioate?
The IUPAC name of 1-O-ethyl 7-O-propan-2-yl 2-methylideneheptanedioate (CID 51031426) is 1-O-ethyl 7-O-propan-2-yl 2-methylideneheptanedioate.
What is the SMILES notation for 1-O-ethyl 7-O-propan-2-yl 2-methylideneheptanedioate?
The canonical SMILES for 1-O-ethyl 7-O-propan-2-yl 2-methylideneheptanedioate is C=C(CCCCC(=O)OC(C)C)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 7-O-propan-2-yl 2-methylideneheptanedioate?
The InChIKey is YIMBWNCEQMMDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-16-13(15)11(4)8-6-7-9-12(14)17-10(2)3/h10H,4-9H2,1-3H3.
What are the key properties of 1-O-ethyl 7-O-propan-2-yl 2-methylideneheptanedioate?
1-O-ethyl 7-O-propan-2-yl 2-methylideneheptanedioate has a molecular weight of 242.31 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 7-O-propan-2-yl 2-methylideneheptanedioate is sourced from PubChem (CID 51031426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).