4-heptylsulfanylbutyl 2-methylprop-2-enoate

C15H28O2S — CID 165355535

IUPAC4-heptylsulfanylbutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCSCCCCCCC
InChIInChI=1S/C15H28O2S/c1-4-5-6-7-9-12-18-13-10-8-11-17-15(16)14(2)3/h2,4-13H2,1,3H3
InChIKeyDADULGCKIKZVRQ-UHFFFAOYSA-N
MW272.45 g/mol
LogP4.59
Rot. Bonds12

About 4-heptylsulfanylbutyl 2-methylprop-2-enoate

4-heptylsulfanylbutyl 2-methylprop-2-enoate (PubChem CID 165355535) has the molecular formula C15H28O2S and a molecular weight of 272.45 g/mol. Its IUPAC name is 4-heptylsulfanylbutyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-heptylsulfanylbutyl 2-methylprop-2-enoate
PubChem CID165355535
Molecular FormulaC15H28O2S
Molecular Weight272.45 g/mol
Exact Mass272.18
IUPAC Name4-heptylsulfanylbutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCSCCCCCCC
InChIInChI=1S/C15H28O2S/c1-4-5-6-7-9-12-18-13-10-8-11-17-15(16)14(2)3/h2,4-13H2,1,3H3
InChIKeyDADULGCKIKZVRQ-UHFFFAOYSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
methane;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
dodecyl 2-methylprop-2-enoate;propyl 2-methylprop-2-enoate
CID 87150170
12-octoxydodecyl 2-methylprop-2-enoate
CID 139797904
dodecyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 18508448
5-pentoxypentyl 2-methylprop-2-enoate
CID 139797922
10-pentoxydecyl 2-methylprop-2-enoate
CID 139797940

Frequently Asked Questions

What is the IUPAC name of 4-heptylsulfanylbutyl 2-methylprop-2-enoate?
The IUPAC name of 4-heptylsulfanylbutyl 2-methylprop-2-enoate (CID 165355535) is 4-heptylsulfanylbutyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-heptylsulfanylbutyl 2-methylprop-2-enoate?
The canonical SMILES for 4-heptylsulfanylbutyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCSCCCCCCC.
What is the InChIKey of 4-heptylsulfanylbutyl 2-methylprop-2-enoate?
The InChIKey is DADULGCKIKZVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2S/c1-4-5-6-7-9-12-18-13-10-8-11-17-15(16)14(2)3/h2,4-13H2,1,3H3.
What are the key properties of 4-heptylsulfanylbutyl 2-methylprop-2-enoate?
4-heptylsulfanylbutyl 2-methylprop-2-enoate has a molecular weight of 272.45 g/mol, XLogP of 4.59, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptylsulfanylbutyl 2-methylprop-2-enoate is sourced from PubChem (CID 165355535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).