(Z)-7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid

C16H26O3S — CID 70399413

IUPAC(Z)-7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid
SMILESCC=CSCC[C@@H]1COC[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C16H26O3S/c1-2-10-20-11-9-15-13-19-12-14(15)7-5-3-4-6-8-16(17)18/h2-3,5,10,14-15H,4,6-9,11-13H2,1H3,(H,17,18)/b5-3-,10-2?/t14-,15+/m0/s1
InChIKeyNOJSCRITCCRTPC-BUNNTYJFSA-N
MW298.45 g/mol
LogP4.11
Rot. Bonds10

About (Z)-7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid

(Z)-7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid (PubChem CID 70399413) has the molecular formula C16H26O3S and a molecular weight of 298.45 g/mol. Its IUPAC name is (Z)-7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid
PubChem CID70399413
Molecular FormulaC16H26O3S
Molecular Weight298.45 g/mol
Exact Mass298.16
IUPAC Name(Z)-7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid
SMILESCC=CSCC[C@@H]1COC[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C16H26O3S/c1-2-10-20-11-9-15-13-19-12-14(15)7-5-3-4-6-8-16(17)18/h2-3,5,10,14-15H,4,6-9,11-13H2,1H3,(H,17,18)/b5-3-,10-2?/t14-,15+/m0/s1
InChIKeyNOJSCRITCCRTPC-BUNNTYJFSA-N
XLogP4.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid (CID 70399413) is (Z)-7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid is CC=CSCC[C@@H]1COC[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid?
The InChIKey is NOJSCRITCCRTPC-BUNNTYJFSA-N. The full InChI is InChI=1S/C16H26O3S/c1-2-10-20-11-9-15-13-19-12-14(15)7-5-3-4-6-8-16(17)18/h2-3,5,10,14-15H,4,6-9,11-13H2,1H3,(H,17,18)/b5-3-,10-2?/t14-,15+/m0/s1.
What are the key properties of (Z)-7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid?
(Z)-7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid has a molecular weight of 298.45 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid is sourced from PubChem (CID 70399413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).