tridecyl prop-2-enoate;trihydroxy(propyl)-λ4-sulfane

C19H40O5S — CID 160777826

IUPACtridecyl prop-2-enoate;trihydroxy(propyl)-λ4-sulfane
SMILESC=CC(=O)OCCCCCCCCCCCCC.CCCS(O)(O)O
InChIInChI=1S/C16H30O2.C3H10O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-16(17)4-2;1-2-3-7(4,5)6/h4H,2-3,5-15H2,1H3;4-6H,2-3H2,1H3
InChIKeySAEJZJCTJNPHTF-UHFFFAOYSA-N
MW380.59 g/mol
LogP6.65
Rot. Bonds15

About tridecyl prop-2-enoate;trihydroxy(propyl)-λ4-sulfane

tridecyl prop-2-enoate;trihydroxy(propyl)-λ4-sulfane (PubChem CID 160777826) has the molecular formula C19H40O5S and a molecular weight of 380.59 g/mol. Its IUPAC name is tridecyl prop-2-enoate;trihydroxy(propyl)-λ4-sulfane.

Molecular Properties

Compound Nametridecyl prop-2-enoate;trihydroxy(propyl)-λ4-sulfane
PubChem CID160777826
Molecular FormulaC19H40O5S
Molecular Weight380.59 g/mol
Exact Mass380.26
IUPAC Nametridecyl prop-2-enoate;trihydroxy(propyl)-λ4-sulfane
SMILESC=CC(=O)OCCCCCCCCCCCCC.CCCS(O)(O)O
InChIInChI=1S/C16H30O2.C3H10O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-16(17)4-2;1-2-3-7(4,5)6/h4H,2-3,5-15H2,1H3;4-6H,2-3H2,1H3
InChIKeySAEJZJCTJNPHTF-UHFFFAOYSA-N
XLogP6.65
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.59
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
azane;octyl prop-2-enoate
CID 175482602
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
chloroethene;octyl prop-2-enoate
CID 87386135
5-hexoxypentyl prop-2-enoate
CID 141336215

Frequently Asked Questions

What is the IUPAC name of tridecyl prop-2-enoate;trihydroxy(propyl)-λ4-sulfane?
The IUPAC name of tridecyl prop-2-enoate;trihydroxy(propyl)-λ4-sulfane (CID 160777826) is tridecyl prop-2-enoate;trihydroxy(propyl)-λ4-sulfane.
What is the SMILES notation for tridecyl prop-2-enoate;trihydroxy(propyl)-λ4-sulfane?
The canonical SMILES for tridecyl prop-2-enoate;trihydroxy(propyl)-λ4-sulfane is C=CC(=O)OCCCCCCCCCCCCC.CCCS(O)(O)O.
What is the InChIKey of tridecyl prop-2-enoate;trihydroxy(propyl)-λ4-sulfane?
The InChIKey is SAEJZJCTJNPHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2.C3H10O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-16(17)4-2;1-2-3-7(4,5)6/h4H,2-3,5-15H2,1H3;4-6H,2-3H2,1H3.
What are the key properties of tridecyl prop-2-enoate;trihydroxy(propyl)-λ4-sulfane?
tridecyl prop-2-enoate;trihydroxy(propyl)-λ4-sulfane has a molecular weight of 380.59 g/mol, XLogP of 6.65, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl prop-2-enoate;trihydroxy(propyl)-λ4-sulfane is sourced from PubChem (CID 160777826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).