methyl 3-[(1R,2R,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate

C24H42O3 — CID 57211613

IUPACmethyl 3-[(1R,2R,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate
SMILESCCCCCCCCCCCCCC=C1CC[C@H](CCC(=O)OC)[C@H]2O[C@@H]12
InChIInChI=1S/C24H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-17-21(24-23(20)27-24)18-19-22(25)26-2/h15,21,23-24H,3-14,16-19H2,1-2H3/t21-,23+,24-/m1/s1
InChIKeyCQBVWYADVKFVMH-YFNKSVMNSA-N
MW378.60 g/mol
LogP6.74
Rot. Bonds15

About methyl 3-[(1R,2R,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate

methyl 3-[(1R,2R,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate (PubChem CID 57211613) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is methyl 3-[(1R,2R,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,2R,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate
PubChem CID57211613
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Namemethyl 3-[(1R,2R,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate
SMILESCCCCCCCCCCCCCC=C1CC[C@H](CCC(=O)OC)[C@H]2O[C@@H]12
InChIInChI=1S/C24H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-17-21(24-23(20)27-24)18-19-22(25)26-2/h15,21,23-24H,3-14,16-19H2,1-2H3/t21-,23+,24-/m1/s1
InChIKeyCQBVWYADVKFVMH-YFNKSVMNSA-N
XLogP6.74
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze methyl 3-[(1R,2R,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate with MolForge

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Related Compounds

4-[(1R,2S,5E,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]butanoic acid
CID 88599727
methyl (9Z)-9-(3-octyl-4-oxooxetan-2-ylidene)nonanoate
CID 176754923
methyl (Z)-octadec-9-enoate;oxolane-2,5-dione
CID 175105186
methyl (Z)-9-[(2R)-2-[(Z)-hexadec-7-enyl]cyclopropylidene]non-5-enoate
CID 163001014
3-[(1S,2S,3S)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-1-methyl-4-tetradecylidenecyclohexyl]propanoic acid
CID 70350242
3-[(1S,2R,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-1-methyl-4-tetradecylidenecyclohexyl]propanoic acid
CID 70350448
methyl (5E)-5-(3-butyl-4-oxooxetan-2-ylidene)pentanoate
CID 176754922
2-amino-3-[(1R,2R,3R,6E)-3-(2-carboxyethyl)-2-hydroxy-6-tetradecylidenecyclohexyl]sulfanylpropanoic acid
CID 70350412
methyl 3-[(1R,2R)-2-butylcyclopropyl]propanoate
CID 13203150
8-[(1R,2S,3S,4E)-3-(carboxymethylsulfanyl)-2-hydroxy-4-tetradecylidenecyclohexyl]octanoic acid
CID 70439778
ethyl 7-[(1R,2R)-2-hydroxy-5-octylidenecyclopentyl]-2-oxoheptanoate
CID 54357431
methyl dodec-5-enoate
CID 86010951

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,2R,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate?
The IUPAC name of methyl 3-[(1R,2R,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate (CID 57211613) is methyl 3-[(1R,2R,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(1R,2R,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate?
The canonical SMILES for methyl 3-[(1R,2R,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate is CCCCCCCCCCCCCC=C1CC[C@H](CCC(=O)OC)[C@H]2O[C@@H]12.
What is the InChIKey of methyl 3-[(1R,2R,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate?
The InChIKey is CQBVWYADVKFVMH-YFNKSVMNSA-N. The full InChI is InChI=1S/C24H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-17-21(24-23(20)27-24)18-19-22(25)26-2/h15,21,23-24H,3-14,16-19H2,1-2H3/t21-,23+,24-/m1/s1.
What are the key properties of methyl 3-[(1R,2R,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate?
methyl 3-[(1R,2R,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate has a molecular weight of 378.60 g/mol, XLogP of 6.74, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,2R,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate is sourced from PubChem (CID 57211613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).