4-oxo-4-[6-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]hexoxy]butanoic acid

C39H56O5 — CID 162775623

IUPAC4-oxo-4-[6-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]hexoxy]butanoic acid
SMILESCCCCCC1CCC(C2CCC(c3ccc(-c4ccc(OCCCCCCOC(=O)CCC(=O)O)cc4)cc3)CC2)CC1
InChIInChI=1S/C39H56O5/c1-2-3-6-9-30-10-12-31(13-11-30)32-14-16-33(17-15-32)34-18-20-35(21-19-34)36-22-24-37(25-23-36)43-28-7-4-5-8-29-44-39(42)27-26-38(40)41/h18-25,30-33H,2-17,26-29H2,1H3,(H,40,41)
InChIKeyJOLZSQSANSKXCU-UHFFFAOYSA-N
MW604.87 g/mol
LogP10.36
Rot. Bonds18

About 4-oxo-4-[6-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]hexoxy]butanoic acid

4-oxo-4-[6-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]hexoxy]butanoic acid (PubChem CID 162775623) has the molecular formula C39H56O5 and a molecular weight of 604.87 g/mol. Its IUPAC name is 4-oxo-4-[6-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]hexoxy]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[6-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]hexoxy]butanoic acid
PubChem CID162775623
Molecular FormulaC39H56O5
Molecular Weight604.87 g/mol
Exact Mass604.41
IUPAC Name4-oxo-4-[6-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]hexoxy]butanoic acid
SMILESCCCCCC1CCC(C2CCC(c3ccc(-c4ccc(OCCCCCCOC(=O)CCC(=O)O)cc4)cc3)CC2)CC1
InChIInChI=1S/C39H56O5/c1-2-3-6-9-30-10-12-31(13-11-30)32-14-16-33(17-15-32)34-18-20-35(21-19-34)36-22-24-37(25-23-36)43-28-7-4-5-8-29-44-39(42)27-26-38(40)41/h18-25,30-33H,2-17,26-29H2,1H3,(H,40,41)
InChIKeyJOLZSQSANSKXCU-UHFFFAOYSA-N
XLogP10.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.87
LogP ≤ 510.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-oxo-4-[6-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]hexoxy]butanoic acid with MolForge

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Related Compounds

8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]octan-1-ol
CID 154928109
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019591
1-O-ethyl 4-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate
CID 58027851
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
ethyl 4-[4-(4-pentylcyclohexyl)phenoxy]butyl carbonate
CID 102225300

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[6-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]hexoxy]butanoic acid?
The IUPAC name of 4-oxo-4-[6-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]hexoxy]butanoic acid (CID 162775623) is 4-oxo-4-[6-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]hexoxy]butanoic acid.
What is the SMILES notation for 4-oxo-4-[6-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]hexoxy]butanoic acid?
The canonical SMILES for 4-oxo-4-[6-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]hexoxy]butanoic acid is CCCCCC1CCC(C2CCC(c3ccc(-c4ccc(OCCCCCCOC(=O)CCC(=O)O)cc4)cc3)CC2)CC1.
What is the InChIKey of 4-oxo-4-[6-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]hexoxy]butanoic acid?
The InChIKey is JOLZSQSANSKXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56O5/c1-2-3-6-9-30-10-12-31(13-11-30)32-14-16-33(17-15-32)34-18-20-35(21-19-34)36-22-24-37(25-23-36)43-28-7-4-5-8-29-44-39(42)27-26-38(40)41/h18-25,30-33H,2-17,26-29H2,1H3,(H,40,41).
What are the key properties of 4-oxo-4-[6-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]hexoxy]butanoic acid?
4-oxo-4-[6-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]hexoxy]butanoic acid has a molecular weight of 604.87 g/mol, XLogP of 10.36, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[6-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]hexoxy]butanoic acid is sourced from PubChem (CID 162775623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).