1-O-ethyl 4-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate

C27H42O5 — CID 58027851

IUPAC1-O-ethyl 4-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate
SMILESCCCC1CCC(c2ccc(OCCCCCCOC(=O)CCC(=O)OCC)cc2)CC1
InChIInChI=1S/C27H42O5/c1-3-9-22-10-12-23(13-11-22)24-14-16-25(17-15-24)31-20-7-5-6-8-21-32-27(29)19-18-26(28)30-4-2/h14-17,22-23H,3-13,18-21H2,1-2H3
InChIKeyQXNKFJNYGSRBJW-UHFFFAOYSA-N
MW446.63 g/mol
LogP6.59
Rot. Bonds15

About 1-O-ethyl 4-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate

1-O-ethyl 4-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate (PubChem CID 58027851) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate
PubChem CID58027851
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name1-O-ethyl 4-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate
SMILESCCCC1CCC(c2ccc(OCCCCCCOC(=O)CCC(=O)OCC)cc2)CC1
InChIInChI=1S/C27H42O5/c1-3-9-22-10-12-23(13-11-22)24-14-16-25(17-15-24)31-20-7-5-6-8-21-32-27(29)19-18-26(28)30-4-2/h14-17,22-23H,3-13,18-21H2,1-2H3
InChIKeyQXNKFJNYGSRBJW-UHFFFAOYSA-N
XLogP6.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-(4-pentylcyclohexyl)phenoxy]butyl carbonate
CID 102225300
6-[4-(4-propylcyclohexyl)phenoxy]hexan-1-ol
CID 67066834
4-oxo-4-[6-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]hexoxy]butanoic acid
CID 162775623
6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dihydroxybenzoate
CID 135232125
1-(6-phenoxyhexoxy)-4-(4-propylcyclohexyl)benzene
CID 102047471
6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 59222480
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019591
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(2-methoxyethoxy)-4-(4-propylcyclohexyl)benzene
CID 21043309
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

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate?
The IUPAC name of 1-O-ethyl 4-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate (CID 58027851) is 1-O-ethyl 4-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate is CCCC1CCC(c2ccc(OCCCCCCOC(=O)CCC(=O)OCC)cc2)CC1.
What is the InChIKey of 1-O-ethyl 4-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate?
The InChIKey is QXNKFJNYGSRBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O5/c1-3-9-22-10-12-23(13-11-22)24-14-16-25(17-15-24)31-20-7-5-6-8-21-32-27(29)19-18-26(28)30-4-2/h14-17,22-23H,3-13,18-21H2,1-2H3.
What are the key properties of 1-O-ethyl 4-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate?
1-O-ethyl 4-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate has a molecular weight of 446.63 g/mol, XLogP of 6.59, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate is sourced from PubChem (CID 58027851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).