1-[2-(hexadecoxymethyl)prop-2-enoxy]pentyl methanesulfonate

C26H52O5S — CID 88522114

IUPAC1-[2-(hexadecoxymethyl)prop-2-enoxy]pentyl methanesulfonate
SMILESC=C(COCCCCCCCCCCCCCCCC)COC(CCCC)OS(C)(=O)=O
InChIInChI=1S/C26H52O5S/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-29-23-25(3)24-30-26(21-8-6-2)31-32(4,27)28/h26H,3,5-24H2,1-2,4H3
InChIKeyKZDJEIWAXGAKLK-UHFFFAOYSA-N
MW476.76 g/mol
LogP7.55
Rot. Bonds25

About 1-[2-(hexadecoxymethyl)prop-2-enoxy]pentyl methanesulfonate

1-[2-(hexadecoxymethyl)prop-2-enoxy]pentyl methanesulfonate (PubChem CID 88522114) has the molecular formula C26H52O5S and a molecular weight of 476.76 g/mol. Its IUPAC name is 1-[2-(hexadecoxymethyl)prop-2-enoxy]pentyl methanesulfonate.

Molecular Properties

Compound Name1-[2-(hexadecoxymethyl)prop-2-enoxy]pentyl methanesulfonate
PubChem CID88522114
Molecular FormulaC26H52O5S
Molecular Weight476.76 g/mol
Exact Mass476.35
IUPAC Name1-[2-(hexadecoxymethyl)prop-2-enoxy]pentyl methanesulfonate
SMILESC=C(COCCCCCCCCCCCCCCCC)COC(CCCC)OS(C)(=O)=O
InChIInChI=1S/C26H52O5S/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-29-23-25(3)24-30-26(21-8-6-2)31-32(4,27)28/h26H,3,5-24H2,1-2,4H3
InChIKeyKZDJEIWAXGAKLK-UHFFFAOYSA-N
XLogP7.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.76
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(heptoxymethyl)prop-2-enoxy]heptane
CID 138543680
1-methylsulfonyloxypentyl acetate
CID 141334012
[(2S)-3-hexadecoxy-2-methylsulfonyloxypropyl] methanesulfonate
CID 98094946
2-(heptoxymethyl)prop-2-en-1-amine
CID 103074513
N-ethyl-2-(heptoxymethyl)prop-2-en-1-amine
CID 103074509
2-(1-hexoxyhexadecoxy)acetic acid
CID 175401569
1-(2-methylprop-2-enoxy)dodecane
CID 156690078
lithium 1-undecoxybutyl sulfate
CID 88642702
(2-ethoxy-3-hexadecoxypropyl) methanesulfonate
CID 19965693
nonacosan-11-yl methanesulfonate
CID 162497235
heptatriacontan-19-yl methanesulfonate
CID 59202246
1,5-dibutoxy-1-[5-[5-(1,5-dibutoxypentoxy)pentoxy]pentoxy]pentane
CID 175168734

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hexadecoxymethyl)prop-2-enoxy]pentyl methanesulfonate?
The IUPAC name of 1-[2-(hexadecoxymethyl)prop-2-enoxy]pentyl methanesulfonate (CID 88522114) is 1-[2-(hexadecoxymethyl)prop-2-enoxy]pentyl methanesulfonate.
What is the SMILES notation for 1-[2-(hexadecoxymethyl)prop-2-enoxy]pentyl methanesulfonate?
The canonical SMILES for 1-[2-(hexadecoxymethyl)prop-2-enoxy]pentyl methanesulfonate is C=C(COCCCCCCCCCCCCCCCC)COC(CCCC)OS(C)(=O)=O.
What is the InChIKey of 1-[2-(hexadecoxymethyl)prop-2-enoxy]pentyl methanesulfonate?
The InChIKey is KZDJEIWAXGAKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O5S/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-29-23-25(3)24-30-26(21-8-6-2)31-32(4,27)28/h26H,3,5-24H2,1-2,4H3.
What are the key properties of 1-[2-(hexadecoxymethyl)prop-2-enoxy]pentyl methanesulfonate?
1-[2-(hexadecoxymethyl)prop-2-enoxy]pentyl methanesulfonate has a molecular weight of 476.76 g/mol, XLogP of 7.55, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hexadecoxymethyl)prop-2-enoxy]pentyl methanesulfonate is sourced from PubChem (CID 88522114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).