1-O-[2-(methylsulfanylamino)ethyl] 4-O-octyl 2-methylidenebutanedioate

C16H29NO4S — CID 155259704

IUPAC1-O-[2-(methylsulfanylamino)ethyl] 4-O-octyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCCCCCCC)C(=O)OCCNSC
InChIInChI=1S/C16H29NO4S/c1-4-5-6-7-8-9-11-20-15(18)13-14(2)16(19)21-12-10-17-22-3/h17H,2,4-13H2,1,3H3
InChIKeyMOXAWPUQNQWARP-UHFFFAOYSA-N
MW331.48 g/mol
LogP3.25
Rot. Bonds14

About 1-O-[2-(methylsulfanylamino)ethyl] 4-O-octyl 2-methylidenebutanedioate

1-O-[2-(methylsulfanylamino)ethyl] 4-O-octyl 2-methylidenebutanedioate (PubChem CID 155259704) has the molecular formula C16H29NO4S and a molecular weight of 331.48 g/mol. Its IUPAC name is 1-O-[2-(methylsulfanylamino)ethyl] 4-O-octyl 2-methylidenebutanedioate.

Molecular Properties

Compound Name1-O-[2-(methylsulfanylamino)ethyl] 4-O-octyl 2-methylidenebutanedioate
PubChem CID155259704
Molecular FormulaC16H29NO4S
Molecular Weight331.48 g/mol
Exact Mass331.18
IUPAC Name1-O-[2-(methylsulfanylamino)ethyl] 4-O-octyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCCCCCCC)C(=O)OCCNSC
InChIInChI=1S/C16H29NO4S/c1-4-5-6-7-8-9-11-20-15(18)13-14(2)16(19)21-12-10-17-22-3/h17H,2,4-13H2,1,3H3
InChIKeyMOXAWPUQNQWARP-UHFFFAOYSA-N
XLogP3.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dioctacosyl 2-methylidenebutanedioate
CID 175314352
4-O-hexyl 1-O-octyl 2-methylidenebutanedioate
CID 174828394
dinonyl 2-methylidenebutanedioate
CID 18618584
dipentyl 2-methylidenebutanedioate
CID 18618577
4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate
CID 159609621
dioctyl 2-methylidenebutanedioate;2-methylbuta-1,3-diene
CID 174651213
bis(octadec-9-enyl) 2-methylidenebutanedioate
CID 54504227
3-tetradecoxycarbonylbut-3-enoic acid
CID 54295681
pentyl 2-(chloromethyl)prop-2-enoate
CID 87575368
dibutyl 2-methylidenebutanedioate;diethyl decanedioate
CID 158717623
zinc bis(3-dodecoxycarbonylbut-3-enoate)
CID 87411475
sodium 3-dodecoxycarbonylbut-3-enoate
CID 139724547

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(methylsulfanylamino)ethyl] 4-O-octyl 2-methylidenebutanedioate?
The IUPAC name of 1-O-[2-(methylsulfanylamino)ethyl] 4-O-octyl 2-methylidenebutanedioate (CID 155259704) is 1-O-[2-(methylsulfanylamino)ethyl] 4-O-octyl 2-methylidenebutanedioate.
What is the SMILES notation for 1-O-[2-(methylsulfanylamino)ethyl] 4-O-octyl 2-methylidenebutanedioate?
The canonical SMILES for 1-O-[2-(methylsulfanylamino)ethyl] 4-O-octyl 2-methylidenebutanedioate is C=C(CC(=O)OCCCCCCCC)C(=O)OCCNSC.
What is the InChIKey of 1-O-[2-(methylsulfanylamino)ethyl] 4-O-octyl 2-methylidenebutanedioate?
The InChIKey is MOXAWPUQNQWARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4S/c1-4-5-6-7-8-9-11-20-15(18)13-14(2)16(19)21-12-10-17-22-3/h17H,2,4-13H2,1,3H3.
What are the key properties of 1-O-[2-(methylsulfanylamino)ethyl] 4-O-octyl 2-methylidenebutanedioate?
1-O-[2-(methylsulfanylamino)ethyl] 4-O-octyl 2-methylidenebutanedioate has a molecular weight of 331.48 g/mol, XLogP of 3.25, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(methylsulfanylamino)ethyl] 4-O-octyl 2-methylidenebutanedioate is sourced from PubChem (CID 155259704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).