4-O-(2-ethylhexyl) 1-O-propan-2-yl 2-methylidenebutanedioate

C16H28O4 — CID 139842373

IUPAC4-O-(2-ethylhexyl) 1-O-propan-2-yl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(CC)CCCC)C(=O)OC(C)C
InChIInChI=1S/C16H28O4/c1-6-8-9-14(7-2)11-19-15(17)10-13(5)16(18)20-12(3)4/h12,14H,5-11H2,1-4H3
InChIKeyJICCXLGUYRFOJQ-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.64
Rot. Bonds10

About 4-O-(2-ethylhexyl) 1-O-propan-2-yl 2-methylidenebutanedioate

4-O-(2-ethylhexyl) 1-O-propan-2-yl 2-methylidenebutanedioate (PubChem CID 139842373) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-O-(2-ethylhexyl) 1-O-propan-2-yl 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-(2-ethylhexyl) 1-O-propan-2-yl 2-methylidenebutanedioate
PubChem CID139842373
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name4-O-(2-ethylhexyl) 1-O-propan-2-yl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(CC)CCCC)C(=O)OC(C)C
InChIInChI=1S/C16H28O4/c1-6-8-9-14(7-2)11-19-15(17)10-13(5)16(18)20-12(3)4/h12,14H,5-11H2,1-4H3
InChIKeyJICCXLGUYRFOJQ-UHFFFAOYSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
[1-(2-ethylhexoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 139671212
2-ethylhexyl 4-methylpentanoate
CID 134988368
[2-(2-ethylhexoxy)-2-oxoethyl]azanium
CID 163684998
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
2-ethylhexyl 5-methylhexanoate
CID 129117635
2-ethylhexyl (2S)-2-amino-3-methylbutanoate
CID 61302679
2-ethylhexyl 3-hexylundecanoate
CID 23148711
7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate
CID 91718206
2-ethylhexyl 2-methylbutanoate
CID 3023949

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-ethylhexyl) 1-O-propan-2-yl 2-methylidenebutanedioate?
The IUPAC name of 4-O-(2-ethylhexyl) 1-O-propan-2-yl 2-methylidenebutanedioate (CID 139842373) is 4-O-(2-ethylhexyl) 1-O-propan-2-yl 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-(2-ethylhexyl) 1-O-propan-2-yl 2-methylidenebutanedioate?
The canonical SMILES for 4-O-(2-ethylhexyl) 1-O-propan-2-yl 2-methylidenebutanedioate is C=C(CC(=O)OCC(CC)CCCC)C(=O)OC(C)C.
What is the InChIKey of 4-O-(2-ethylhexyl) 1-O-propan-2-yl 2-methylidenebutanedioate?
The InChIKey is JICCXLGUYRFOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-6-8-9-14(7-2)11-19-15(17)10-13(5)16(18)20-12(3)4/h12,14H,5-11H2,1-4H3.
What are the key properties of 4-O-(2-ethylhexyl) 1-O-propan-2-yl 2-methylidenebutanedioate?
4-O-(2-ethylhexyl) 1-O-propan-2-yl 2-methylidenebutanedioate has a molecular weight of 284.40 g/mol, XLogP of 3.64, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-ethylhexyl) 1-O-propan-2-yl 2-methylidenebutanedioate is sourced from PubChem (CID 139842373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).