5-ethyl-3-prop-1-enoxycarbonyl-3-sulfononanoic acid

C15H26O7S — CID 157316508

IUPAC5-ethyl-3-prop-1-enoxycarbonyl-3-sulfononanoic acid
SMILESCC=COC(=O)C(CC(=O)O)(CC(CC)CCCC)S(=O)(=O)O
InChIInChI=1S/C15H26O7S/c1-4-7-8-12(6-3)10-15(11-13(16)17,23(19,20)21)14(18)22-9-5-2/h5,9,12H,4,6-8,10-11H2,1-3H3,(H,16,17)(H,19,20,21)
InChIKeyBDQRPTSXZRXFDU-UHFFFAOYSA-N
MW350.43 g/mol
LogP2.77
Rot. Bonds11

About 5-ethyl-3-prop-1-enoxycarbonyl-3-sulfononanoic acid

5-ethyl-3-prop-1-enoxycarbonyl-3-sulfononanoic acid (PubChem CID 157316508) has the molecular formula C15H26O7S and a molecular weight of 350.43 g/mol. Its IUPAC name is 5-ethyl-3-prop-1-enoxycarbonyl-3-sulfononanoic acid.

Molecular Properties

Compound Name5-ethyl-3-prop-1-enoxycarbonyl-3-sulfononanoic acid
PubChem CID157316508
Molecular FormulaC15H26O7S
Molecular Weight350.43 g/mol
Exact Mass350.14
IUPAC Name5-ethyl-3-prop-1-enoxycarbonyl-3-sulfononanoic acid
SMILESCC=COC(=O)C(CC(=O)O)(CC(CC)CCCC)S(=O)(=O)O
InChIInChI=1S/C15H26O7S/c1-4-7-8-12(6-3)10-15(11-13(16)17,23(19,20)21)14(18)22-9-5-2/h5,9,12H,4,6-8,10-11H2,1-3H3,(H,16,17)(H,19,20,21)
InChIKeyBDQRPTSXZRXFDU-UHFFFAOYSA-N
XLogP2.77
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-butoxycarbonyl-5-ethyl-3-sulfononanoic acid
CID 172810088
3-prop-1-enoxycarbonyl-3-sulfoundecanoic acid
CID 158623206
5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)-3-sulfononanoic acid
CID 175565201
2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021572
2-decyl-2-sulfobutanedioic acid
CID 19078855
4,4-bis(2-ethylhexyl)heptanedioic acid
CID 172816539
ethyl 2-ethenyl-4-ethyl-2-methyloctanoate
CID 102638961
3-ethoxycarbonyl-3-sulfopentanoic acid
CID 87710286
tris[[4-ethyl-2,2-bis(2-ethylhexyl)octanoyl]oxy]stannyl 4-ethyl-2,2-bis(2-ethylhexyl)octanoate
CID 141476577
5,5-bis(2-ethylhexyl)nonanedioic acid
CID 141156273
3-(2-ethylhexoxymethyl)heptane;sulfuric acid
CID 158892340
3-(prop-1-enoxymethyl)heptane
CID 123335431

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-prop-1-enoxycarbonyl-3-sulfononanoic acid?
The IUPAC name of 5-ethyl-3-prop-1-enoxycarbonyl-3-sulfononanoic acid (CID 157316508) is 5-ethyl-3-prop-1-enoxycarbonyl-3-sulfononanoic acid.
What is the SMILES notation for 5-ethyl-3-prop-1-enoxycarbonyl-3-sulfononanoic acid?
The canonical SMILES for 5-ethyl-3-prop-1-enoxycarbonyl-3-sulfononanoic acid is CC=COC(=O)C(CC(=O)O)(CC(CC)CCCC)S(=O)(=O)O.
What is the InChIKey of 5-ethyl-3-prop-1-enoxycarbonyl-3-sulfononanoic acid?
The InChIKey is BDQRPTSXZRXFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O7S/c1-4-7-8-12(6-3)10-15(11-13(16)17,23(19,20)21)14(18)22-9-5-2/h5,9,12H,4,6-8,10-11H2,1-3H3,(H,16,17)(H,19,20,21).
What are the key properties of 5-ethyl-3-prop-1-enoxycarbonyl-3-sulfononanoic acid?
5-ethyl-3-prop-1-enoxycarbonyl-3-sulfononanoic acid has a molecular weight of 350.43 g/mol, XLogP of 2.77, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-prop-1-enoxycarbonyl-3-sulfononanoic acid is sourced from PubChem (CID 157316508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).