5-butoxy-5-[4-(4-butyl-2-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene

C27H46O — CID 70391617

IUPAC5-butoxy-5-[4-(4-butyl-2-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene
SMILESCCCCOC1(C2CCC(C3CCC(CCCC)CC3C)CC2)C=CC=CC1
InChIInChI=1S/C27H46O/c1-4-6-11-23-12-17-26(22(3)21-23)24-13-15-25(16-14-24)27(28-20-7-5-2)18-9-8-10-19-27/h8-10,18,22-26H,4-7,11-17,19-21H2,1-3H3
InChIKeyQAYCUVPYJHVRCY-UHFFFAOYSA-N
MW386.66 g/mol
LogP8.11
Rot. Bonds9

About 5-butoxy-5-[4-(4-butyl-2-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene

5-butoxy-5-[4-(4-butyl-2-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene (PubChem CID 70391617) has the molecular formula C27H46O and a molecular weight of 386.66 g/mol. Its IUPAC name is 5-butoxy-5-[4-(4-butyl-2-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-butoxy-5-[4-(4-butyl-2-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene
PubChem CID70391617
Molecular FormulaC27H46O
Molecular Weight386.66 g/mol
Exact Mass386.35
IUPAC Name5-butoxy-5-[4-(4-butyl-2-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene
SMILESCCCCOC1(C2CCC(C3CCC(CCCC)CC3C)CC2)C=CC=CC1
InChIInChI=1S/C27H46O/c1-4-6-11-23-12-17-26(22(3)21-23)24-13-15-25(16-14-24)27(28-20-7-5-2)18-9-8-10-19-27/h8-10,18,22-26H,4-7,11-17,19-21H2,1-3H3
InChIKeyQAYCUVPYJHVRCY-UHFFFAOYSA-N
XLogP8.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.66
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butoxy-5-[4-(4-butyl-2-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene?
The IUPAC name of 5-butoxy-5-[4-(4-butyl-2-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene (CID 70391617) is 5-butoxy-5-[4-(4-butyl-2-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene.
What is the SMILES notation for 5-butoxy-5-[4-(4-butyl-2-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene?
The canonical SMILES for 5-butoxy-5-[4-(4-butyl-2-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene is CCCCOC1(C2CCC(C3CCC(CCCC)CC3C)CC2)C=CC=CC1.
What is the InChIKey of 5-butoxy-5-[4-(4-butyl-2-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene?
The InChIKey is QAYCUVPYJHVRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O/c1-4-6-11-23-12-17-26(22(3)21-23)24-13-15-25(16-14-24)27(28-20-7-5-2)18-9-8-10-19-27/h8-10,18,22-26H,4-7,11-17,19-21H2,1-3H3.
What are the key properties of 5-butoxy-5-[4-(4-butyl-2-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene?
5-butoxy-5-[4-(4-butyl-2-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene has a molecular weight of 386.66 g/mol, XLogP of 8.11, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-5-[4-(4-butyl-2-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene is sourced from PubChem (CID 70391617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).