7-[(3R,4R)-4-(pent-2-enoxymethyl)thiolan-3-yl]hept-5-enoic acid

C17H28O3S — CID 70400064

IUPAC7-[(3R,4R)-4-(pent-2-enoxymethyl)thiolan-3-yl]hept-5-enoic acid
SMILESCCC=CCOC[C@@H]1CSC[C@@H]1CC=CCCCC(=O)O
InChIInChI=1S/C17H28O3S/c1-2-3-8-11-20-12-16-14-21-13-15(16)9-6-4-5-7-10-17(18)19/h3-4,6,8,15-16H,2,5,7,9-14H2,1H3,(H,18,19)/t15-,16+/m0/s1
InChIKeyOJFSZNULZRWDQC-JKSUJKDBSA-N
MW312.48 g/mol
LogP4.15
Rot. Bonds11

About 7-[(3R,4R)-4-(pent-2-enoxymethyl)thiolan-3-yl]hept-5-enoic acid

7-[(3R,4R)-4-(pent-2-enoxymethyl)thiolan-3-yl]hept-5-enoic acid (PubChem CID 70400064) has the molecular formula C17H28O3S and a molecular weight of 312.48 g/mol. Its IUPAC name is 7-[(3R,4R)-4-(pent-2-enoxymethyl)thiolan-3-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(3R,4R)-4-(pent-2-enoxymethyl)thiolan-3-yl]hept-5-enoic acid
PubChem CID70400064
Molecular FormulaC17H28O3S
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Name7-[(3R,4R)-4-(pent-2-enoxymethyl)thiolan-3-yl]hept-5-enoic acid
SMILESCCC=CCOC[C@@H]1CSC[C@@H]1CC=CCCCC(=O)O
InChIInChI=1S/C17H28O3S/c1-2-3-8-11-20-12-16-14-21-13-15(16)9-6-4-5-7-10-17(18)19/h3-4,6,8,15-16H,2,5,7,9-14H2,1H3,(H,18,19)/t15-,16+/m0/s1
InChIKeyOJFSZNULZRWDQC-JKSUJKDBSA-N
XLogP4.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 54.15
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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Related Compounds

7-[(3R,4S)-4-(pent-2-enoxymethyl)oxolan-3-yl]hept-5-enoic acid
CID 54555946
7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)thiolan-3-yl]hept-5-enoic acid
CID 54421378
(Z)-7-[(1R,2R,3S,4S)-3-[[(E)-hex-2-enoxy]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70490463
(5Z,8Z,11Z)-tetradeca-5,8,11-trienoic acid
CID 118863896
7-[(3R,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)thiolan-3-yl]hept-5-enoic acid
CID 54352066
(5Z,8Z)-10-[(2R,3S)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]deca-5,8-dienoic acid
CID 93024524
(5E,8E,11E)-13-[(2S,3R)-3-[(E)-pent-2-enyl]oxiran-2-yl]trideca-5,8,11-trienoic acid
CID 125383897
(Z)-7-[(1R,2S,4S)-2,4-dihydroxycyclopentyl]hept-5-enoic acid
CID 118934373
(Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]thiolan-3-yl]hept-5-enoic acid
CID 70433900
11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-9-enoic acid
CID 123663890
(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-3-phenylprop-1-enyl]thiolan-3-yl]hept-5-enoic acid
CID 70435075
(Z)-7-[(1R,2S)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid
CID 59892273

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4R)-4-(pent-2-enoxymethyl)thiolan-3-yl]hept-5-enoic acid?
The IUPAC name of 7-[(3R,4R)-4-(pent-2-enoxymethyl)thiolan-3-yl]hept-5-enoic acid (CID 70400064) is 7-[(3R,4R)-4-(pent-2-enoxymethyl)thiolan-3-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(3R,4R)-4-(pent-2-enoxymethyl)thiolan-3-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(3R,4R)-4-(pent-2-enoxymethyl)thiolan-3-yl]hept-5-enoic acid is CCC=CCOC[C@@H]1CSC[C@@H]1CC=CCCCC(=O)O.
What is the InChIKey of 7-[(3R,4R)-4-(pent-2-enoxymethyl)thiolan-3-yl]hept-5-enoic acid?
The InChIKey is OJFSZNULZRWDQC-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H28O3S/c1-2-3-8-11-20-12-16-14-21-13-15(16)9-6-4-5-7-10-17(18)19/h3-4,6,8,15-16H,2,5,7,9-14H2,1H3,(H,18,19)/t15-,16+/m0/s1.
What are the key properties of 7-[(3R,4R)-4-(pent-2-enoxymethyl)thiolan-3-yl]hept-5-enoic acid?
7-[(3R,4R)-4-(pent-2-enoxymethyl)thiolan-3-yl]hept-5-enoic acid has a molecular weight of 312.48 g/mol, XLogP of 4.15, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4R)-4-(pent-2-enoxymethyl)thiolan-3-yl]hept-5-enoic acid is sourced from PubChem (CID 70400064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).