1-O-ethyl 6-O-methyl 2-methylidene-4-pentylhexanedioate

C15H26O4 — CID 162408150

IUPAC1-O-ethyl 6-O-methyl 2-methylidene-4-pentylhexanedioate
SMILESC=C(CC(CCCCC)CC(=O)OC)C(=O)OCC
InChIInChI=1S/C15H26O4/c1-5-7-8-9-13(11-14(16)18-4)10-12(3)15(17)19-6-2/h13H,3,5-11H2,1-2,4H3
InChIKeyFRDTVEBKGQXLKW-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.26
Rot. Bonds10

About 1-O-ethyl 6-O-methyl 2-methylidene-4-pentylhexanedioate

1-O-ethyl 6-O-methyl 2-methylidene-4-pentylhexanedioate (PubChem CID 162408150) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-O-ethyl 6-O-methyl 2-methylidene-4-pentylhexanedioate.

Molecular Properties

Compound Name1-O-ethyl 6-O-methyl 2-methylidene-4-pentylhexanedioate
PubChem CID162408150
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name1-O-ethyl 6-O-methyl 2-methylidene-4-pentylhexanedioate
SMILESC=C(CC(CCCCC)CC(=O)OC)C(=O)OCC
InChIInChI=1S/C15H26O4/c1-5-7-8-9-13(11-14(16)18-4)10-12(3)15(17)19-6-2/h13H,3,5-11H2,1-2,4H3
InChIKeyFRDTVEBKGQXLKW-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.26
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

methyl 3-ethyldecanoate
CID 154021576
methyl (3S)-3-aminotetradecanoate
CID 162514819
ethyl 3-butylnonanoate
CID 131636821
2-(4-ethyl-2-methylideneoctanoyl)oxyethyl 4-ethyl-2-methylideneoctanoate
CID 87287852
ethyl 2-methylideneicosanoate
CID 22336431
methyl 4-pentylnonanoate
CID 177137762
dimethyl 4-nonylheptanedioate
CID 168749478
butyl 3-dodecylheptadecanoate
CID 23148765
ethene;ethyl 2-methylideneoctanoate
CID 87556875
methyl 3-methylnonadecanoate
CID 71374081
propan-2-yl 3-hexylundecanoate
CID 58322024
nonyl 3-butyloctadecanoate
CID 175017137

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 6-O-methyl 2-methylidene-4-pentylhexanedioate?
The IUPAC name of 1-O-ethyl 6-O-methyl 2-methylidene-4-pentylhexanedioate (CID 162408150) is 1-O-ethyl 6-O-methyl 2-methylidene-4-pentylhexanedioate.
What is the SMILES notation for 1-O-ethyl 6-O-methyl 2-methylidene-4-pentylhexanedioate?
The canonical SMILES for 1-O-ethyl 6-O-methyl 2-methylidene-4-pentylhexanedioate is C=C(CC(CCCCC)CC(=O)OC)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 6-O-methyl 2-methylidene-4-pentylhexanedioate?
The InChIKey is FRDTVEBKGQXLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-5-7-8-9-13(11-14(16)18-4)10-12(3)15(17)19-6-2/h13H,3,5-11H2,1-2,4H3.
What are the key properties of 1-O-ethyl 6-O-methyl 2-methylidene-4-pentylhexanedioate?
1-O-ethyl 6-O-methyl 2-methylidene-4-pentylhexanedioate has a molecular weight of 270.37 g/mol, XLogP of 3.26, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 6-O-methyl 2-methylidene-4-pentylhexanedioate is sourced from PubChem (CID 162408150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).