1-(3-ethyl-6-prop-2-enoxyheptan-2-yl)-4-prop-2-enoxycyclohexane

C21H38O2 — CID 143233629

IUPAC1-(3-ethyl-6-prop-2-enoxyheptan-2-yl)-4-prop-2-enoxycyclohexane
SMILESC=CCOC(C)CCC(CC)C(C)C1CCC(OCC=C)CC1
InChIInChI=1S/C21H38O2/c1-6-15-22-17(4)9-10-19(8-3)18(5)20-11-13-21(14-12-20)23-16-7-2/h6-7,17-21H,1-2,8-16H2,3-5H3
InChIKeyPSCNAUZBFVLQBV-UHFFFAOYSA-N
MW322.53 g/mol
LogP5.78
Rot. Bonds12

About 1-(3-ethyl-6-prop-2-enoxyheptan-2-yl)-4-prop-2-enoxycyclohexane

1-(3-ethyl-6-prop-2-enoxyheptan-2-yl)-4-prop-2-enoxycyclohexane (PubChem CID 143233629) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is 1-(3-ethyl-6-prop-2-enoxyheptan-2-yl)-4-prop-2-enoxycyclohexane.

Molecular Properties

Compound Name1-(3-ethyl-6-prop-2-enoxyheptan-2-yl)-4-prop-2-enoxycyclohexane
PubChem CID143233629
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name1-(3-ethyl-6-prop-2-enoxyheptan-2-yl)-4-prop-2-enoxycyclohexane
SMILESC=CCOC(C)CCC(CC)C(C)C1CCC(OCC=C)CC1
InChIInChI=1S/C21H38O2/c1-6-15-22-17(4)9-10-19(8-3)18(5)20-11-13-21(14-12-20)23-16-7-2/h6-7,17-21H,1-2,8-16H2,3-5H3
InChIKeyPSCNAUZBFVLQBV-UHFFFAOYSA-N
XLogP5.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-6-prop-2-enoxyheptan-2-yl)-4-prop-2-enoxycyclohexane?
The IUPAC name of 1-(3-ethyl-6-prop-2-enoxyheptan-2-yl)-4-prop-2-enoxycyclohexane (CID 143233629) is 1-(3-ethyl-6-prop-2-enoxyheptan-2-yl)-4-prop-2-enoxycyclohexane.
What is the SMILES notation for 1-(3-ethyl-6-prop-2-enoxyheptan-2-yl)-4-prop-2-enoxycyclohexane?
The canonical SMILES for 1-(3-ethyl-6-prop-2-enoxyheptan-2-yl)-4-prop-2-enoxycyclohexane is C=CCOC(C)CCC(CC)C(C)C1CCC(OCC=C)CC1.
What is the InChIKey of 1-(3-ethyl-6-prop-2-enoxyheptan-2-yl)-4-prop-2-enoxycyclohexane?
The InChIKey is PSCNAUZBFVLQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O2/c1-6-15-22-17(4)9-10-19(8-3)18(5)20-11-13-21(14-12-20)23-16-7-2/h6-7,17-21H,1-2,8-16H2,3-5H3.
What are the key properties of 1-(3-ethyl-6-prop-2-enoxyheptan-2-yl)-4-prop-2-enoxycyclohexane?
1-(3-ethyl-6-prop-2-enoxyheptan-2-yl)-4-prop-2-enoxycyclohexane has a molecular weight of 322.53 g/mol, XLogP of 5.78, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-6-prop-2-enoxyheptan-2-yl)-4-prop-2-enoxycyclohexane is sourced from PubChem (CID 143233629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).