4-[5-[4-(4-pentylcyclohexyl)phenoxy]pentyl]-1,3-dioxolan-2-one

C25H38O4 — CID 102110649

IUPAC4-[5-[4-(4-pentylcyclohexyl)phenoxy]pentyl]-1,3-dioxolan-2-one
SMILESCCCCCC1CCC(c2ccc(OCCCCCC3COC(=O)O3)cc2)CC1
InChIInChI=1S/C25H38O4/c1-2-3-5-8-20-10-12-21(13-11-20)22-14-16-23(17-15-22)27-18-7-4-6-9-24-19-28-25(26)29-24/h14-17,20-21,24H,2-13,18-19H2,1H3
InChIKeyBCYFAXKLGARCLR-UHFFFAOYSA-N
MW402.58 g/mol
LogP7.02
Rot. Bonds12

About 4-[5-[4-(4-pentylcyclohexyl)phenoxy]pentyl]-1,3-dioxolan-2-one

4-[5-[4-(4-pentylcyclohexyl)phenoxy]pentyl]-1,3-dioxolan-2-one (PubChem CID 102110649) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is 4-[5-[4-(4-pentylcyclohexyl)phenoxy]pentyl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-[5-[4-(4-pentylcyclohexyl)phenoxy]pentyl]-1,3-dioxolan-2-one
PubChem CID102110649
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name4-[5-[4-(4-pentylcyclohexyl)phenoxy]pentyl]-1,3-dioxolan-2-one
SMILESCCCCCC1CCC(c2ccc(OCCCCCC3COC(=O)O3)cc2)CC1
InChIInChI=1S/C25H38O4/c1-2-3-5-8-20-10-12-21(13-11-20)22-14-16-23(17-15-22)27-18-7-4-6-9-24-19-28-25(26)29-24/h14-17,20-21,24H,2-13,18-19H2,1H3
InChIKeyBCYFAXKLGARCLR-UHFFFAOYSA-N
XLogP7.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 57.02
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
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
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
1-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]-4-[6-(4-methylphenoxy)hexoxy]benzene
CID 59265311
9-[4-(4-pentylcyclohexyl)phenoxy]nonane-1-thiol
CID 102302760
3-[4-(4-heptylcyclohexyl)phenoxy]propanal
CID 91098007
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(4-pentylcyclohexyl)phenoxy]pentyl]-1,3-dioxolan-2-one?
The IUPAC name of 4-[5-[4-(4-pentylcyclohexyl)phenoxy]pentyl]-1,3-dioxolan-2-one (CID 102110649) is 4-[5-[4-(4-pentylcyclohexyl)phenoxy]pentyl]-1,3-dioxolan-2-one.
What is the SMILES notation for 4-[5-[4-(4-pentylcyclohexyl)phenoxy]pentyl]-1,3-dioxolan-2-one?
The canonical SMILES for 4-[5-[4-(4-pentylcyclohexyl)phenoxy]pentyl]-1,3-dioxolan-2-one is CCCCCC1CCC(c2ccc(OCCCCCC3COC(=O)O3)cc2)CC1.
What is the InChIKey of 4-[5-[4-(4-pentylcyclohexyl)phenoxy]pentyl]-1,3-dioxolan-2-one?
The InChIKey is BCYFAXKLGARCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O4/c1-2-3-5-8-20-10-12-21(13-11-20)22-14-16-23(17-15-22)27-18-7-4-6-9-24-19-28-25(26)29-24/h14-17,20-21,24H,2-13,18-19H2,1H3.
What are the key properties of 4-[5-[4-(4-pentylcyclohexyl)phenoxy]pentyl]-1,3-dioxolan-2-one?
4-[5-[4-(4-pentylcyclohexyl)phenoxy]pentyl]-1,3-dioxolan-2-one has a molecular weight of 402.58 g/mol, XLogP of 7.02, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(4-pentylcyclohexyl)phenoxy]pentyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 102110649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).