2-[5-methyl-2-[(E)-4-methylpent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate

C13H21NO4S — CID 87505085

IUPAC2-[5-methyl-2-[(E)-4-methylpent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate
SMILESCc1oc(/C=C/CC(C)C)nc1CCOS(C)(=O)=O
InChIInChI=1S/C13H21NO4S/c1-10(2)6-5-7-13-14-12(11(3)18-13)8-9-17-19(4,15)16/h5,7,10H,6,8-9H2,1-4H3/b7-5+
InChIKeyCKRSEGRCSZZCHW-FNORWQNLSA-N
MW287.38 g/mol
LogP2.56
Rot. Bonds7

About 2-[5-methyl-2-[(E)-4-methylpent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate

2-[5-methyl-2-[(E)-4-methylpent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate (PubChem CID 87505085) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-[5-methyl-2-[(E)-4-methylpent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[5-methyl-2-[(E)-4-methylpent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate
PubChem CID87505085
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name2-[5-methyl-2-[(E)-4-methylpent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate
SMILESCc1oc(/C=C/CC(C)C)nc1CCOS(C)(=O)=O
InChIInChI=1S/C13H21NO4S/c1-10(2)6-5-7-13-14-12(11(3)18-13)8-9-17-19(4,15)16/h5,7,10H,6,8-9H2,1-4H3/b7-5+
InChIKeyCKRSEGRCSZZCHW-FNORWQNLSA-N
XLogP2.56
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-[(E)-4-methylpent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate?
The IUPAC name of 2-[5-methyl-2-[(E)-4-methylpent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate (CID 87505085) is 2-[5-methyl-2-[(E)-4-methylpent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[5-methyl-2-[(E)-4-methylpent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[5-methyl-2-[(E)-4-methylpent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate is Cc1oc(/C=C/CC(C)C)nc1CCOS(C)(=O)=O.
What is the InChIKey of 2-[5-methyl-2-[(E)-4-methylpent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate?
The InChIKey is CKRSEGRCSZZCHW-FNORWQNLSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-10(2)6-5-7-13-14-12(11(3)18-13)8-9-17-19(4,15)16/h5,7,10H,6,8-9H2,1-4H3/b7-5+.
What are the key properties of 2-[5-methyl-2-[(E)-4-methylpent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate?
2-[5-methyl-2-[(E)-4-methylpent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate has a molecular weight of 287.38 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-[(E)-4-methylpent-1-enyl]-1,3-oxazol-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 87505085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).