4-[(1R,2S,5E,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]butanoic acid

C24H42O3 — CID 88599727

IUPAC4-[(1R,2S,5E,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]butanoic acid
SMILESCCCCCCCCCCCCC/C=C1\CC[C@H](CCCC(=O)O)[C@H]2O[C@@H]12
InChIInChI=1S/C24H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-18-19-21(24-23(20)27-24)16-14-17-22(25)26/h15,21,23-24H,2-14,16-19H2,1H3,(H,25,26)/b20-15+/t21-,23-,24+/m0/s1
InChIKeyUNPTYSPJVBFPNJ-BNNJGUDHSA-N
MW378.60 g/mol
LogP7.05
Rot. Bonds16

About 4-[(1R,2S,5E,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]butanoic acid

4-[(1R,2S,5E,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]butanoic acid (PubChem CID 88599727) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is 4-[(1R,2S,5E,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[(1R,2S,5E,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]butanoic acid
PubChem CID88599727
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Name4-[(1R,2S,5E,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]butanoic acid
SMILESCCCCCCCCCCCCC/C=C1\CC[C@H](CCCC(=O)O)[C@H]2O[C@@H]12
InChIInChI=1S/C24H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-18-19-21(24-23(20)27-24)16-14-17-22(25)26/h15,21,23-24H,2-14,16-19H2,1H3,(H,25,26)/b20-15+/t21-,23-,24+/m0/s1
InChIKeyUNPTYSPJVBFPNJ-BNNJGUDHSA-N
XLogP7.05
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(1R,2R,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate
CID 57211613
8-[(1R,2S,3S,4E)-3-(carboxymethylsulfanyl)-2-hydroxy-4-tetradecylidenecyclohexyl]octanoic acid
CID 70439778
2-amino-3-[(1R,2R,3R,6E)-3-(2-carboxyethyl)-2-hydroxy-6-tetradecylidenecyclohexyl]sulfanylpropanoic acid
CID 70350412
7-(4-octyloxolan-3-yl)heptanoic acid
CID 53463626
8-[(1R,2S)-2-hexylcyclopropyl]octanoic acid
CID 14345320
8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535
tetrakis((Z)-octadec-9-enoic acid);titanium
CID 173379495
(Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid
CID 35026353
(Z)-13-[(2R,3R)-3-pentyloxiran-2-yl]tridec-8-enoic acid
CID 35028451
7-[(1S,2S)-2-[(Z)-oct-1-enyl]cyclopentyl]heptanoic acid
CID 70513342
7-[(1R,2S)-2-hexyl-5-hydroxyiminocyclopentyl]heptanoic acid
CID 88633091
7-(2-oct-1-enylcyclopentyl)heptanoic acid
CID 54234183

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S,5E,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]butanoic acid?
The IUPAC name of 4-[(1R,2S,5E,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]butanoic acid (CID 88599727) is 4-[(1R,2S,5E,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]butanoic acid.
What is the SMILES notation for 4-[(1R,2S,5E,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]butanoic acid?
The canonical SMILES for 4-[(1R,2S,5E,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]butanoic acid is CCCCCCCCCCCCC/C=C1\CC[C@H](CCCC(=O)O)[C@H]2O[C@@H]12.
What is the InChIKey of 4-[(1R,2S,5E,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]butanoic acid?
The InChIKey is UNPTYSPJVBFPNJ-BNNJGUDHSA-N. The full InChI is InChI=1S/C24H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-18-19-21(24-23(20)27-24)16-14-17-22(25)26/h15,21,23-24H,2-14,16-19H2,1H3,(H,25,26)/b20-15+/t21-,23-,24+/m0/s1.
What are the key properties of 4-[(1R,2S,5E,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]butanoic acid?
4-[(1R,2S,5E,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]butanoic acid has a molecular weight of 378.60 g/mol, XLogP of 7.05, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S,5E,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]butanoic acid is sourced from PubChem (CID 88599727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).