1-[4-(4-pentylcyclohexyl)phenoxy]propan-2-yl hexanoate

C26H42O3 — CID 18646830

IUPAC1-[4-(4-pentylcyclohexyl)phenoxy]propan-2-yl hexanoate
SMILESCCCCCC(=O)OC(C)COc1ccc(C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C26H42O3/c1-4-6-8-10-22-12-14-23(15-13-22)24-16-18-25(19-17-24)28-20-21(3)29-26(27)11-9-7-5-2/h16-19,21-23H,4-15,20H2,1-3H3
InChIKeyWHVXKFPSBUNKKB-UHFFFAOYSA-N
MW402.62 g/mol
LogP7.43
Rot. Bonds13

About 1-[4-(4-pentylcyclohexyl)phenoxy]propan-2-yl hexanoate

1-[4-(4-pentylcyclohexyl)phenoxy]propan-2-yl hexanoate (PubChem CID 18646830) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is 1-[4-(4-pentylcyclohexyl)phenoxy]propan-2-yl hexanoate.

Molecular Properties

Compound Name1-[4-(4-pentylcyclohexyl)phenoxy]propan-2-yl hexanoate
PubChem CID18646830
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Name1-[4-(4-pentylcyclohexyl)phenoxy]propan-2-yl hexanoate
SMILESCCCCCC(=O)OC(C)COc1ccc(C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C26H42O3/c1-4-6-8-10-22-12-14-23(15-13-22)24-16-18-25(19-17-24)28-20-21(3)29-26(27)11-9-7-5-2/h16-19,21-23H,4-15,20H2,1-3H3
InChIKeyWHVXKFPSBUNKKB-UHFFFAOYSA-N
XLogP7.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one
CID 70444369
1-(2-methylheptoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20539361
2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate
CID 166645664
11-[4-(4-pentylcyclohexyl)phenoxy]dodecanoic acid
CID 141405915
1-(4-decylcyclohexyl)-4-[4-(2-methylbutoxy)phenyl]benzene
CID 20539348
1-(2-methylbutoxy)-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539250
1-ethoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 18605125
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019591

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-pentylcyclohexyl)phenoxy]propan-2-yl hexanoate?
The IUPAC name of 1-[4-(4-pentylcyclohexyl)phenoxy]propan-2-yl hexanoate (CID 18646830) is 1-[4-(4-pentylcyclohexyl)phenoxy]propan-2-yl hexanoate.
What is the SMILES notation for 1-[4-(4-pentylcyclohexyl)phenoxy]propan-2-yl hexanoate?
The canonical SMILES for 1-[4-(4-pentylcyclohexyl)phenoxy]propan-2-yl hexanoate is CCCCCC(=O)OC(C)COc1ccc(C2CCC(CCCCC)CC2)cc1.
What is the InChIKey of 1-[4-(4-pentylcyclohexyl)phenoxy]propan-2-yl hexanoate?
The InChIKey is WHVXKFPSBUNKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O3/c1-4-6-8-10-22-12-14-23(15-13-22)24-16-18-25(19-17-24)28-20-21(3)29-26(27)11-9-7-5-2/h16-19,21-23H,4-15,20H2,1-3H3.
What are the key properties of 1-[4-(4-pentylcyclohexyl)phenoxy]propan-2-yl hexanoate?
1-[4-(4-pentylcyclohexyl)phenoxy]propan-2-yl hexanoate has a molecular weight of 402.62 g/mol, XLogP of 7.43, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-pentylcyclohexyl)phenoxy]propan-2-yl hexanoate is sourced from PubChem (CID 18646830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).