7-[4-[2-[(E)-hept-1-enyl]sulfanylethyl]oxolan-3-yl]heptanoic acid

C20H36O3S — CID 70399631

IUPAC7-[4-[2-[(E)-hept-1-enyl]sulfanylethyl]oxolan-3-yl]heptanoic acid
SMILESCCCCC/C=C/SCCC1COCC1CCCCCCC(=O)O
InChIInChI=1S/C20H36O3S/c1-2-3-4-7-10-14-24-15-13-19-17-23-16-18(19)11-8-5-6-9-12-20(21)22/h10,14,18-19H,2-9,11-13,15-17H2,1H3,(H,21,22)/b14-10+
InChIKeyYTMPCDKTUKRKAG-GXDHUFHOSA-N
MW356.57 g/mol
LogP5.89
Rot. Bonds15

About 7-[4-[2-[(E)-hept-1-enyl]sulfanylethyl]oxolan-3-yl]heptanoic acid

7-[4-[2-[(E)-hept-1-enyl]sulfanylethyl]oxolan-3-yl]heptanoic acid (PubChem CID 70399631) has the molecular formula C20H36O3S and a molecular weight of 356.57 g/mol. Its IUPAC name is 7-[4-[2-[(E)-hept-1-enyl]sulfanylethyl]oxolan-3-yl]heptanoic acid.

Molecular Properties

Compound Name7-[4-[2-[(E)-hept-1-enyl]sulfanylethyl]oxolan-3-yl]heptanoic acid
PubChem CID70399631
Molecular FormulaC20H36O3S
Molecular Weight356.57 g/mol
Exact Mass356.24
IUPAC Name7-[4-[2-[(E)-hept-1-enyl]sulfanylethyl]oxolan-3-yl]heptanoic acid
SMILESCCCCC/C=C/SCCC1COCC1CCCCCCC(=O)O
InChIInChI=1S/C20H36O3S/c1-2-3-4-7-10-14-24-15-13-19-17-23-16-18(19)11-8-5-6-9-12-20(21)22/h10,14,18-19H,2-9,11-13,15-17H2,1H3,(H,21,22)/b14-10+
InChIKeyYTMPCDKTUKRKAG-GXDHUFHOSA-N
XLogP5.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.57
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(4-octyloxolan-3-yl)heptanoic acid
CID 53463626
(Z)-13-[(2R,3R)-3-pentyloxiran-2-yl]tridec-8-enoic acid
CID 35028451
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
tetradec-8-enoic acid
CID 54338786
docos-14-enoic acid
CID 54090186
(E)-hexadec-8-enoic acid
CID 6430788
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
(E)-nonadec-7-enoic acid
CID 5312514

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[(E)-hept-1-enyl]sulfanylethyl]oxolan-3-yl]heptanoic acid?
The IUPAC name of 7-[4-[2-[(E)-hept-1-enyl]sulfanylethyl]oxolan-3-yl]heptanoic acid (CID 70399631) is 7-[4-[2-[(E)-hept-1-enyl]sulfanylethyl]oxolan-3-yl]heptanoic acid.
What is the SMILES notation for 7-[4-[2-[(E)-hept-1-enyl]sulfanylethyl]oxolan-3-yl]heptanoic acid?
The canonical SMILES for 7-[4-[2-[(E)-hept-1-enyl]sulfanylethyl]oxolan-3-yl]heptanoic acid is CCCCC/C=C/SCCC1COCC1CCCCCCC(=O)O.
What is the InChIKey of 7-[4-[2-[(E)-hept-1-enyl]sulfanylethyl]oxolan-3-yl]heptanoic acid?
The InChIKey is YTMPCDKTUKRKAG-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H36O3S/c1-2-3-4-7-10-14-24-15-13-19-17-23-16-18(19)11-8-5-6-9-12-20(21)22/h10,14,18-19H,2-9,11-13,15-17H2,1H3,(H,21,22)/b14-10+.
What are the key properties of 7-[4-[2-[(E)-hept-1-enyl]sulfanylethyl]oxolan-3-yl]heptanoic acid?
7-[4-[2-[(E)-hept-1-enyl]sulfanylethyl]oxolan-3-yl]heptanoic acid has a molecular weight of 356.57 g/mol, XLogP of 5.89, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-[(E)-hept-1-enyl]sulfanylethyl]oxolan-3-yl]heptanoic acid is sourced from PubChem (CID 70399631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).