1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one

C41H62O3 — CID 70444369

IUPAC1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one
SMILESCCCCOc1ccc(C2CCC(CCCCC(=O)CCCCC3CCC(c4ccc(OCCCC)cc4)CC3)CC2)cc1
InChIInChI=1S/C41H62O3/c1-3-5-31-43-40-27-23-37(24-28-40)35-19-15-33(16-20-35)11-7-9-13-39(42)14-10-8-12-34-17-21-36(22-18-34)38-25-29-41(30-26-38)44-32-6-4-2/h23-30,33-36H,3-22,31-32H2,1-2H3
InChIKeyKYLYYAOZSLSZER-UHFFFAOYSA-N
MW602.94 g/mol
LogP11.98
Rot. Bonds20

About 1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one

1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one (PubChem CID 70444369) has the molecular formula C41H62O3 and a molecular weight of 602.94 g/mol. Its IUPAC name is 1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one.

Molecular Properties

Compound Name1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one
PubChem CID70444369
Molecular FormulaC41H62O3
Molecular Weight602.94 g/mol
Exact Mass602.47
IUPAC Name1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one
SMILESCCCCOc1ccc(C2CCC(CCCCC(=O)CCCCC3CCC(c4ccc(OCCCC)cc4)CC3)CC2)cc1
InChIInChI=1S/C41H62O3/c1-3-5-31-43-40-27-23-37(24-28-40)35-19-15-33(16-20-35)11-7-9-13-39(42)14-10-8-12-34-17-21-36(22-18-34)38-25-29-41(30-26-38)44-32-6-4-2/h23-30,33-36H,3-22,31-32H2,1-2H3
InChIKeyKYLYYAOZSLSZER-UHFFFAOYSA-N
XLogP11.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.94
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate
CID 166645664
ethyl 4-[4-(4-pentylcyclohexyl)phenoxy]butyl carbonate
CID 102225300
9-[4-(4-pentylcyclohexyl)phenoxy]nonane-1-thiol
CID 102302760
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
tribromo-[3-[4-(4-pentylcyclohexyl)phenoxy]propyl]silane
CID 57086062

Frequently Asked Questions

What is the IUPAC name of 1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one?
The IUPAC name of 1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one (CID 70444369) is 1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one.
What is the SMILES notation for 1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one?
The canonical SMILES for 1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one is CCCCOc1ccc(C2CCC(CCCCC(=O)CCCCC3CCC(c4ccc(OCCCC)cc4)CC3)CC2)cc1.
What is the InChIKey of 1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one?
The InChIKey is KYLYYAOZSLSZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62O3/c1-3-5-31-43-40-27-23-37(24-28-40)35-19-15-33(16-20-35)11-7-9-13-39(42)14-10-8-12-34-17-21-36(22-18-34)38-25-29-41(30-26-38)44-32-6-4-2/h23-30,33-36H,3-22,31-32H2,1-2H3.
What are the key properties of 1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one?
1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one has a molecular weight of 602.94 g/mol, XLogP of 11.98, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one is sourced from PubChem (CID 70444369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).