6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate

C33H52O5 — CID 58019591

IUPAC6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate
SMILESC=C(C)C(=O)OCCCCCC(=O)OCCCCCCOc1ccc(C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C33H52O5/c1-4-5-9-14-28-16-18-29(19-17-28)30-20-22-31(23-21-30)36-24-11-6-7-12-25-37-32(34)15-10-8-13-26-38-33(35)27(2)3/h20-23,28-29H,2,4-19,24-26H2,1,3H3
InChIKeyAQLHXCSOWFPYEW-UHFFFAOYSA-N
MW528.77 g/mol
LogP8.70
Rot. Bonds20

About 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate

6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate (PubChem CID 58019591) has the molecular formula C33H52O5 and a molecular weight of 528.77 g/mol. Its IUPAC name is 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate.

Molecular Properties

Compound Name6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate
PubChem CID58019591
Molecular FormulaC33H52O5
Molecular Weight528.77 g/mol
Exact Mass528.38
IUPAC Name6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate
SMILESC=C(C)C(=O)OCCCCCC(=O)OCCCCCCOc1ccc(C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C33H52O5/c1-4-5-9-14-28-16-18-29(19-17-28)30-20-22-31(23-21-30)36-24-11-6-7-12-25-37-32(34)15-10-8-13-26-38-33(35)27(2)3/h20-23,28-29H,2,4-19,24-26H2,1,3H3
InChIKeyAQLHXCSOWFPYEW-UHFFFAOYSA-N
XLogP8.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.77
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate with MolForge

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Related Compounds

4-oxo-4-[6-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]hexoxy]butanoic acid
CID 162775623
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
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
1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one
CID 70444369
ethyl 4-[4-(4-pentylcyclohexyl)phenoxy]butyl carbonate
CID 102225300
1-O-ethyl 4-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate
CID 58027851
2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate
CID 166645664
4-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid
CID 70389163
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
[4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate
CID 58027848

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate?
The IUPAC name of 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate (CID 58019591) is 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate.
What is the SMILES notation for 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate?
The canonical SMILES for 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate is C=C(C)C(=O)OCCCCCC(=O)OCCCCCCOc1ccc(C2CCC(CCCCC)CC2)cc1.
What is the InChIKey of 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate?
The InChIKey is AQLHXCSOWFPYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O5/c1-4-5-9-14-28-16-18-29(19-17-28)30-20-22-31(23-21-30)36-24-11-6-7-12-25-37-32(34)15-10-8-13-26-38-33(35)27(2)3/h20-23,28-29H,2,4-19,24-26H2,1,3H3.
What are the key properties of 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate?
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate has a molecular weight of 528.77 g/mol, XLogP of 8.70, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate is sourced from PubChem (CID 58019591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).