1-but-3-enyl-4-[4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane

C23H36O — CID 145065998

IUPAC1-but-3-enyl-4-[4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane
SMILESC=CCCC1CCC(C2CCC(C(=C)/C=C\C(=C)OC)CC2)CC1
InChIInChI=1S/C23H36O/c1-5-6-7-20-10-12-22(13-11-20)23-16-14-21(15-17-23)18(2)8-9-19(3)24-4/h5,8-9,20-23H,1-3,6-7,10-17H2,4H3/b9-8-
InChIKeyBDZLKQWXJBPKJL-HJWRWDBZSA-N
MW328.54 g/mol
LogP6.84
Rot. Bonds8

About 1-but-3-enyl-4-[4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane

1-but-3-enyl-4-[4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane (PubChem CID 145065998) has the molecular formula C23H36O and a molecular weight of 328.54 g/mol. Its IUPAC name is 1-but-3-enyl-4-[4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-but-3-enyl-4-[4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane
PubChem CID145065998
Molecular FormulaC23H36O
Molecular Weight328.54 g/mol
Exact Mass328.28
IUPAC Name1-but-3-enyl-4-[4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane
SMILESC=CCCC1CCC(C2CCC(C(=C)/C=C\C(=C)OC)CC2)CC1
InChIInChI=1S/C23H36O/c1-5-6-7-20-10-12-22(13-11-20)23-16-14-21(15-17-23)18(2)8-9-19(3)24-4/h5,8-9,20-23H,1-3,6-7,10-17H2,4H3/b9-8-
InChIKeyBDZLKQWXJBPKJL-HJWRWDBZSA-N
XLogP6.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-[4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane?
The IUPAC name of 1-but-3-enyl-4-[4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane (CID 145065998) is 1-but-3-enyl-4-[4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-but-3-enyl-4-[4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-but-3-enyl-4-[4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane is C=CCCC1CCC(C2CCC(C(=C)/C=C\C(=C)OC)CC2)CC1.
What is the InChIKey of 1-but-3-enyl-4-[4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane?
The InChIKey is BDZLKQWXJBPKJL-HJWRWDBZSA-N. The full InChI is InChI=1S/C23H36O/c1-5-6-7-20-10-12-22(13-11-20)23-16-14-21(15-17-23)18(2)8-9-19(3)24-4/h5,8-9,20-23H,1-3,6-7,10-17H2,4H3/b9-8-.
What are the key properties of 1-but-3-enyl-4-[4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane?
1-but-3-enyl-4-[4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane has a molecular weight of 328.54 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-[4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane is sourced from PubChem (CID 145065998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).