1-ethyl-4-[4-[(3Z)-5-propoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane

C23H38O — CID 145066002

IUPAC1-ethyl-4-[4-[(3Z)-5-propoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane
SMILESC=C(/C=C\C(=C)C1CCC(C2CCC(CC)CC2)CC1)OCCC
InChIInChI=1S/C23H38O/c1-5-17-24-19(4)8-7-18(3)21-13-15-23(16-14-21)22-11-9-20(6-2)10-12-22/h7-8,20-23H,3-6,9-17H2,1-2H3/b8-7-
InChIKeyIUUZGWAGMRLBFD-FPLPWBNLSA-N
MW330.56 g/mol
LogP7.06
Rot. Bonds8

About 1-ethyl-4-[4-[(3Z)-5-propoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane

1-ethyl-4-[4-[(3Z)-5-propoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane (PubChem CID 145066002) has the molecular formula C23H38O and a molecular weight of 330.56 g/mol. Its IUPAC name is 1-ethyl-4-[4-[(3Z)-5-propoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-ethyl-4-[4-[(3Z)-5-propoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane
PubChem CID145066002
Molecular FormulaC23H38O
Molecular Weight330.56 g/mol
Exact Mass330.29
IUPAC Name1-ethyl-4-[4-[(3Z)-5-propoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane
SMILESC=C(/C=C\C(=C)C1CCC(C2CCC(CC)CC2)CC1)OCCC
InChIInChI=1S/C23H38O/c1-5-17-24-19(4)8-7-18(3)21-13-15-23(16-14-21)22-11-9-20(6-2)10-12-22/h7-8,20-23H,3-6,9-17H2,1-2H3/b8-7-
InChIKeyIUUZGWAGMRLBFD-FPLPWBNLSA-N
XLogP7.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.56
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[4-[(3Z)-5-propoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane?
The IUPAC name of 1-ethyl-4-[4-[(3Z)-5-propoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane (CID 145066002) is 1-ethyl-4-[4-[(3Z)-5-propoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-ethyl-4-[4-[(3Z)-5-propoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-ethyl-4-[4-[(3Z)-5-propoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane is C=C(/C=C\C(=C)C1CCC(C2CCC(CC)CC2)CC1)OCCC.
What is the InChIKey of 1-ethyl-4-[4-[(3Z)-5-propoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane?
The InChIKey is IUUZGWAGMRLBFD-FPLPWBNLSA-N. The full InChI is InChI=1S/C23H38O/c1-5-17-24-19(4)8-7-18(3)21-13-15-23(16-14-21)22-11-9-20(6-2)10-12-22/h7-8,20-23H,3-6,9-17H2,1-2H3/b8-7-.
What are the key properties of 1-ethyl-4-[4-[(3Z)-5-propoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane?
1-ethyl-4-[4-[(3Z)-5-propoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane has a molecular weight of 330.56 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[4-[(3Z)-5-propoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane is sourced from PubChem (CID 145066002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).