ethyl 4-[4-(4-pentylcyclohexyl)phenoxy]butyl carbonate

C24H38O4 — CID 102225300

IUPACethyl 4-[4-(4-pentylcyclohexyl)phenoxy]butyl carbonate
SMILESCCCCCC1CCC(c2ccc(OCCCCOC(=O)OCC)cc2)CC1
InChIInChI=1S/C24H38O4/c1-3-5-6-9-20-10-12-21(13-11-20)22-14-16-23(17-15-22)27-18-7-8-19-28-24(25)26-4-2/h14-17,20-21H,3-13,18-19H2,1-2H3
InChIKeyCHLGRZPCNLLISR-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.87
Rot. Bonds12

About ethyl 4-[4-(4-pentylcyclohexyl)phenoxy]butyl carbonate

ethyl 4-[4-(4-pentylcyclohexyl)phenoxy]butyl carbonate (PubChem CID 102225300) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is ethyl 4-[4-(4-pentylcyclohexyl)phenoxy]butyl carbonate.

Molecular Properties

Compound Nameethyl 4-[4-(4-pentylcyclohexyl)phenoxy]butyl carbonate
PubChem CID102225300
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Nameethyl 4-[4-(4-pentylcyclohexyl)phenoxy]butyl carbonate
SMILESCCCCCC1CCC(c2ccc(OCCCCOC(=O)OCC)cc2)CC1
InChIInChI=1S/C24H38O4/c1-3-5-6-9-20-10-12-21(13-11-20)22-14-16-23(17-15-22)27-18-7-8-19-28-24(25)26-4-2/h14-17,20-21H,3-13,18-19H2,1-2H3
InChIKeyCHLGRZPCNLLISR-UHFFFAOYSA-N
XLogP6.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate
CID 166645664
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]-4-[6-(4-methylphenoxy)hexoxy]benzene
CID 59265311
1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one
CID 70444369
1-O-ethyl 4-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate
CID 58027851
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-pentylcyclohexyl)phenoxy]butyl carbonate?
The IUPAC name of ethyl 4-[4-(4-pentylcyclohexyl)phenoxy]butyl carbonate (CID 102225300) is ethyl 4-[4-(4-pentylcyclohexyl)phenoxy]butyl carbonate.
What is the SMILES notation for ethyl 4-[4-(4-pentylcyclohexyl)phenoxy]butyl carbonate?
The canonical SMILES for ethyl 4-[4-(4-pentylcyclohexyl)phenoxy]butyl carbonate is CCCCCC1CCC(c2ccc(OCCCCOC(=O)OCC)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(4-pentylcyclohexyl)phenoxy]butyl carbonate?
The InChIKey is CHLGRZPCNLLISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-3-5-6-9-20-10-12-21(13-11-20)22-14-16-23(17-15-22)27-18-7-8-19-28-24(25)26-4-2/h14-17,20-21H,3-13,18-19H2,1-2H3.
What are the key properties of ethyl 4-[4-(4-pentylcyclohexyl)phenoxy]butyl carbonate?
ethyl 4-[4-(4-pentylcyclohexyl)phenoxy]butyl carbonate has a molecular weight of 390.56 g/mol, XLogP of 6.87, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-pentylcyclohexyl)phenoxy]butyl carbonate is sourced from PubChem (CID 102225300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).