2-[[3-[(Z,3E)-3-ethylidene-2,2-dimethyl-6-(oxiran-2-ylmethoxy)hex-4-enyl]cyclohexen-1-yl]oxymethyl]oxirane

C22H34O4 — CID 146189586

IUPAC2-[[3-[(Z,3E)-3-ethylidene-2,2-dimethyl-6-(oxiran-2-ylmethoxy)hex-4-enyl]cyclohexen-1-yl]oxymethyl]oxirane
SMILESC/C=C(\C=C/COCC1CO1)C(C)(C)CC1C=C(OCC2CO2)CCC1
InChIInChI=1S/C22H34O4/c1-4-18(8-6-10-23-13-20-14-25-20)22(2,3)12-17-7-5-9-19(11-17)24-15-21-16-26-21/h4,6,8,11,17,20-21H,5,7,9-10,12-16H2,1-3H3/b8-6-,18-4+
InChIKeyVXTSBVZNEVKEAJ-NOLGNASNSA-N
MW362.51 g/mol
LogP4.42
Rot. Bonds11

About 2-[[3-[(Z,3E)-3-ethylidene-2,2-dimethyl-6-(oxiran-2-ylmethoxy)hex-4-enyl]cyclohexen-1-yl]oxymethyl]oxirane

2-[[3-[(Z,3E)-3-ethylidene-2,2-dimethyl-6-(oxiran-2-ylmethoxy)hex-4-enyl]cyclohexen-1-yl]oxymethyl]oxirane (PubChem CID 146189586) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-[[3-[(Z,3E)-3-ethylidene-2,2-dimethyl-6-(oxiran-2-ylmethoxy)hex-4-enyl]cyclohexen-1-yl]oxymethyl]oxirane.

Molecular Properties

Compound Name2-[[3-[(Z,3E)-3-ethylidene-2,2-dimethyl-6-(oxiran-2-ylmethoxy)hex-4-enyl]cyclohexen-1-yl]oxymethyl]oxirane
PubChem CID146189586
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name2-[[3-[(Z,3E)-3-ethylidene-2,2-dimethyl-6-(oxiran-2-ylmethoxy)hex-4-enyl]cyclohexen-1-yl]oxymethyl]oxirane
SMILESC/C=C(\C=C/COCC1CO1)C(C)(C)CC1C=C(OCC2CO2)CCC1
InChIInChI=1S/C22H34O4/c1-4-18(8-6-10-23-13-20-14-25-20)22(2,3)12-17-7-5-9-19(11-17)24-15-21-16-26-21/h4,6,8,11,17,20-21H,5,7,9-10,12-16H2,1-3H3/b8-6-,18-4+
InChIKeyVXTSBVZNEVKEAJ-NOLGNASNSA-N
XLogP4.42
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-[[3-[(Z,3E)-3-ethylidene-2,2-dimethyl-6-(oxiran-2-ylmethoxy)hex-4-enyl]cyclohexen-1-yl]oxymethyl]oxirane?
The IUPAC name of 2-[[3-[(Z,3E)-3-ethylidene-2,2-dimethyl-6-(oxiran-2-ylmethoxy)hex-4-enyl]cyclohexen-1-yl]oxymethyl]oxirane (CID 146189586) is 2-[[3-[(Z,3E)-3-ethylidene-2,2-dimethyl-6-(oxiran-2-ylmethoxy)hex-4-enyl]cyclohexen-1-yl]oxymethyl]oxirane.
What is the SMILES notation for 2-[[3-[(Z,3E)-3-ethylidene-2,2-dimethyl-6-(oxiran-2-ylmethoxy)hex-4-enyl]cyclohexen-1-yl]oxymethyl]oxirane?
The canonical SMILES for 2-[[3-[(Z,3E)-3-ethylidene-2,2-dimethyl-6-(oxiran-2-ylmethoxy)hex-4-enyl]cyclohexen-1-yl]oxymethyl]oxirane is C/C=C(\C=C/COCC1CO1)C(C)(C)CC1C=C(OCC2CO2)CCC1.
What is the InChIKey of 2-[[3-[(Z,3E)-3-ethylidene-2,2-dimethyl-6-(oxiran-2-ylmethoxy)hex-4-enyl]cyclohexen-1-yl]oxymethyl]oxirane?
The InChIKey is VXTSBVZNEVKEAJ-NOLGNASNSA-N. The full InChI is InChI=1S/C22H34O4/c1-4-18(8-6-10-23-13-20-14-25-20)22(2,3)12-17-7-5-9-19(11-17)24-15-21-16-26-21/h4,6,8,11,17,20-21H,5,7,9-10,12-16H2,1-3H3/b8-6-,18-4+.
What are the key properties of 2-[[3-[(Z,3E)-3-ethylidene-2,2-dimethyl-6-(oxiran-2-ylmethoxy)hex-4-enyl]cyclohexen-1-yl]oxymethyl]oxirane?
2-[[3-[(Z,3E)-3-ethylidene-2,2-dimethyl-6-(oxiran-2-ylmethoxy)hex-4-enyl]cyclohexen-1-yl]oxymethyl]oxirane has a molecular weight of 362.51 g/mol, XLogP of 4.42, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(Z,3E)-3-ethylidene-2,2-dimethyl-6-(oxiran-2-ylmethoxy)hex-4-enyl]cyclohexen-1-yl]oxymethyl]oxirane is sourced from PubChem (CID 146189586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).