1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-octyl 2-methylidenebutanedioate

C20H34O6 — CID 155255795

IUPAC1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-octyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCCCCCCC)C(=O)OCCC(=O)OC(C)(C)C
InChIInChI=1S/C20H34O6/c1-6-7-8-9-10-11-13-24-18(22)15-16(2)19(23)25-14-12-17(21)26-20(3,4)5/h2,6-15H2,1,3-5H3
InChIKeyKNYBDDSGLHAJNS-UHFFFAOYSA-N
MW370.49 g/mol
LogP4.11
Rot. Bonds13

About 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-octyl 2-methylidenebutanedioate

1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-octyl 2-methylidenebutanedioate (PubChem CID 155255795) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-octyl 2-methylidenebutanedioate.

Molecular Properties

Compound Name1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-octyl 2-methylidenebutanedioate
PubChem CID155255795
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Name1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-octyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCCCCCCC)C(=O)OCCC(=O)OC(C)(C)C
InChIInChI=1S/C20H34O6/c1-6-7-8-9-10-11-13-24-18(22)15-16(2)19(23)25-14-12-17(21)26-20(3,4)5/h2,6-15H2,1,3-5H3
InChIKeyKNYBDDSGLHAJNS-UHFFFAOYSA-N
XLogP4.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

4-Octyl itaconate
CID 71360202
Dioctyl 2-methylidenebutanedioate
CID 21954659
3-Dodecoxycarbonylbut-3-enoic acid
CID 21999217
Methyl n-octadecyl itaconate
CID 85823775
Dihexadecyl 2-methylidenebutanedioate
CID 18955707
Dioctadecyl 2-methylidenebutanedioate
CID 20058771
Didodecyl 2-methylidenebutanedioate
CID 23290769
Ditetradecyl 2-methylidenebutanedioate
CID 23355717
(3R)-4,4,4-trifluoro-3-[2-methylidene-4-[(2R)-octan-2-yl]oxy-4-oxobutanoyl]oxybutanoic acid
CID 155255694
4,4,4-Trifluoro-3-(2-methylidene-4-octan-2-yloxy-4-oxobutanoyl)oxybutanoic acid
CID 155255696
(3S)-4,4,4-trifluoro-3-[2-methylidene-4-[(2R)-octan-2-yl]oxy-4-oxobutanoyl]oxybutanoic acid
CID 155256012
4-O-(3-hexadecoxypropyl) 1-O-methyl 2-methylidenebutanedioate
CID 156321707

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-octyl 2-methylidenebutanedioate?
The IUPAC name of 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-octyl 2-methylidenebutanedioate (CID 155255795) is 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-octyl 2-methylidenebutanedioate.
What is the SMILES notation for 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-octyl 2-methylidenebutanedioate?
The canonical SMILES for 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-octyl 2-methylidenebutanedioate is C=C(CC(=O)OCCCCCCCC)C(=O)OCCC(=O)OC(C)(C)C.
What is the InChIKey of 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-octyl 2-methylidenebutanedioate?
The InChIKey is KNYBDDSGLHAJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O6/c1-6-7-8-9-10-11-13-24-18(22)15-16(2)19(23)25-14-12-17(21)26-20(3,4)5/h2,6-15H2,1,3-5H3.
What are the key properties of 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-octyl 2-methylidenebutanedioate?
1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-octyl 2-methylidenebutanedioate has a molecular weight of 370.49 g/mol, XLogP of 4.11, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-octyl 2-methylidenebutanedioate is sourced from PubChem (CID 155255795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).