ethane;2-[(2E)-penta-2,4-dien-2-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)oxirane

C18H30O — CID 143285210

IUPACethane;2-[(2E)-penta-2,4-dien-2-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)oxirane
SMILESC=C/C=C(\C)C1OC1C1=C(C)CCCC1(C)C.CC
InChIInChI=1S/C16H24O.C2H6/c1-6-8-12(3)14-15(17-14)13-11(2)9-7-10-16(13,4)5;1-2/h6,8,14-15H,1,7,9-10H2,2-5H3;1-2H3/b12-8+;
InChIKeyNGJQTOFPVHEPEC-MXZHIVQLSA-N
MW262.44 g/mol
LogP5.44
Rot. Bonds3

About ethane;2-[(2E)-penta-2,4-dien-2-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)oxirane

ethane;2-[(2E)-penta-2,4-dien-2-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)oxirane (PubChem CID 143285210) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is ethane;2-[(2E)-penta-2,4-dien-2-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)oxirane.

Molecular Properties

Compound Nameethane;2-[(2E)-penta-2,4-dien-2-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)oxirane
PubChem CID143285210
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Nameethane;2-[(2E)-penta-2,4-dien-2-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)oxirane
SMILESC=C/C=C(\C)C1OC1C1=C(C)CCCC1(C)C.CC
InChIInChI=1S/C16H24O.C2H6/c1-6-8-12(3)14-15(17-14)13-11(2)9-7-10-16(13,4)5;1-2/h6,8,14-15H,1,7,9-10H2,2-5H3;1-2H3/b12-8+;
InChIKeyNGJQTOFPVHEPEC-MXZHIVQLSA-N
XLogP5.44
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.44
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(2E)-penta-2,4-dien-2-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)oxirane?
The IUPAC name of ethane;2-[(2E)-penta-2,4-dien-2-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)oxirane (CID 143285210) is ethane;2-[(2E)-penta-2,4-dien-2-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)oxirane.
What is the SMILES notation for ethane;2-[(2E)-penta-2,4-dien-2-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)oxirane?
The canonical SMILES for ethane;2-[(2E)-penta-2,4-dien-2-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)oxirane is C=C/C=C(\C)C1OC1C1=C(C)CCCC1(C)C.CC.
What is the InChIKey of ethane;2-[(2E)-penta-2,4-dien-2-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)oxirane?
The InChIKey is NGJQTOFPVHEPEC-MXZHIVQLSA-N. The full InChI is InChI=1S/C16H24O.C2H6/c1-6-8-12(3)14-15(17-14)13-11(2)9-7-10-16(13,4)5;1-2/h6,8,14-15H,1,7,9-10H2,2-5H3;1-2H3/b12-8+;.
What are the key properties of ethane;2-[(2E)-penta-2,4-dien-2-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)oxirane?
ethane;2-[(2E)-penta-2,4-dien-2-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)oxirane has a molecular weight of 262.44 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(2E)-penta-2,4-dien-2-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)oxirane is sourced from PubChem (CID 143285210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).