ethane;2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole

C13H19NO — CID 178101005

IUPACethane;2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole
SMILESC=C(C)/C=C(/C=C\C)c1ncco1.CC
InChIInChI=1S/C11H13NO.C2H6/c1-4-5-10(8-9(2)3)11-12-6-7-13-11;1-2/h4-8H,2H2,1,3H3;1-2H3/b5-4-,10-8+;
InChIKeyURNSEOVANQKVPJ-VKDWVPERSA-N
MW205.30 g/mol
LogP4.24
Rot. Bonds3

About ethane;2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole

ethane;2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole (PubChem CID 178101005) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is ethane;2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole.

Molecular Properties

Compound Nameethane;2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole
PubChem CID178101005
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Nameethane;2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole
SMILESC=C(C)/C=C(/C=C\C)c1ncco1.CC
InChIInChI=1S/C11H13NO.C2H6/c1-4-5-10(8-9(2)3)11-12-6-7-13-11;1-2/h4-8H,2H2,1,3H3;1-2H3/b5-4-,10-8+;
InChIKeyURNSEOVANQKVPJ-VKDWVPERSA-N
XLogP4.24
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole?
The IUPAC name of ethane;2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole (CID 178101005) is ethane;2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole.
What is the SMILES notation for ethane;2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole?
The canonical SMILES for ethane;2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole is C=C(C)/C=C(/C=C\C)c1ncco1.CC.
What is the InChIKey of ethane;2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole?
The InChIKey is URNSEOVANQKVPJ-VKDWVPERSA-N. The full InChI is InChI=1S/C11H13NO.C2H6/c1-4-5-10(8-9(2)3)11-12-6-7-13-11;1-2/h4-8H,2H2,1,3H3;1-2H3/b5-4-,10-8+;.
What are the key properties of ethane;2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole?
ethane;2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole has a molecular weight of 205.30 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole is sourced from PubChem (CID 178101005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).