1-O-(2-methylsulfonylethyl) 4-O-octan-4-yl 2-methylidenebutanedioate

C16H28O6S — CID 162516664

IUPAC1-O-(2-methylsulfonylethyl) 4-O-octan-4-yl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(CCC)CCCC)C(=O)OCCS(C)(=O)=O
InChIInChI=1S/C16H28O6S/c1-5-7-9-14(8-6-2)22-15(17)12-13(3)16(18)21-10-11-23(4,19)20/h14H,3,5-12H2,1-2,4H3
InChIKeyAYVYYZPBRWAVQP-UHFFFAOYSA-N
MW348.46 g/mol
LogP2.42
Rot. Bonds12

About 1-O-(2-methylsulfonylethyl) 4-O-octan-4-yl 2-methylidenebutanedioate

1-O-(2-methylsulfonylethyl) 4-O-octan-4-yl 2-methylidenebutanedioate (PubChem CID 162516664) has the molecular formula C16H28O6S and a molecular weight of 348.46 g/mol. Its IUPAC name is 1-O-(2-methylsulfonylethyl) 4-O-octan-4-yl 2-methylidenebutanedioate.

Molecular Properties

Compound Name1-O-(2-methylsulfonylethyl) 4-O-octan-4-yl 2-methylidenebutanedioate
PubChem CID162516664
Molecular FormulaC16H28O6S
Molecular Weight348.46 g/mol
Exact Mass348.16
IUPAC Name1-O-(2-methylsulfonylethyl) 4-O-octan-4-yl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(CCC)CCCC)C(=O)OCCS(C)(=O)=O
InChIInChI=1S/C16H28O6S/c1-5-7-9-14(8-6-2)22-15(17)12-13(3)16(18)21-10-11-23(4,19)20/h14H,3,5-12H2,1-2,4H3
InChIKeyAYVYYZPBRWAVQP-UHFFFAOYSA-N
XLogP2.42
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-(2-methylsulfonylethyl) 4-O-octan-4-yl 2-methylidenebutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dipentyl 2-methylidenebutanedioate
CID 18618577
3-O-heptan-4-yl 1-O-octyl propanedioate
CID 91703951
dioctacosyl 2-methylidenebutanedioate
CID 175314352
4-O-hexyl 1-O-octyl 2-methylidenebutanedioate
CID 174828394
dinonyl 2-methylidenebutanedioate
CID 18618584
1-O-(1-methylsulfonylpropan-2-yl) 4-O-octan-2-yl 2-methylidenebutanedioate
CID 155255756
4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate
CID 159609621
dioctan-4-yl decanedioate
CID 89406892
1-O-decyl 3-O-hexan-3-yl propanedioate
CID 91703486
1-O-nonyl 4-O-octan-4-yl butanedioate
CID 91702220
4-O-octan-4-yl 1-O-octyl butanedioate
CID 91702128
octan-4-yl octadecanoate
CID 57168711

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylsulfonylethyl) 4-O-octan-4-yl 2-methylidenebutanedioate?
The IUPAC name of 1-O-(2-methylsulfonylethyl) 4-O-octan-4-yl 2-methylidenebutanedioate (CID 162516664) is 1-O-(2-methylsulfonylethyl) 4-O-octan-4-yl 2-methylidenebutanedioate.
What is the SMILES notation for 1-O-(2-methylsulfonylethyl) 4-O-octan-4-yl 2-methylidenebutanedioate?
The canonical SMILES for 1-O-(2-methylsulfonylethyl) 4-O-octan-4-yl 2-methylidenebutanedioate is C=C(CC(=O)OC(CCC)CCCC)C(=O)OCCS(C)(=O)=O.
What is the InChIKey of 1-O-(2-methylsulfonylethyl) 4-O-octan-4-yl 2-methylidenebutanedioate?
The InChIKey is AYVYYZPBRWAVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6S/c1-5-7-9-14(8-6-2)22-15(17)12-13(3)16(18)21-10-11-23(4,19)20/h14H,3,5-12H2,1-2,4H3.
What are the key properties of 1-O-(2-methylsulfonylethyl) 4-O-octan-4-yl 2-methylidenebutanedioate?
1-O-(2-methylsulfonylethyl) 4-O-octan-4-yl 2-methylidenebutanedioate has a molecular weight of 348.46 g/mol, XLogP of 2.42, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylsulfonylethyl) 4-O-octan-4-yl 2-methylidenebutanedioate is sourced from PubChem (CID 162516664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).