[4-[4-(4-butoxyphenyl)cyclohexyl]-1-methylcyclohexyl] ethyl carbonate

C26H40O4 — CID 70488625

IUPAC[4-[4-(4-butoxyphenyl)cyclohexyl]-1-methylcyclohexyl] ethyl carbonate
SMILESCCCCOc1ccc(C2CCC(C3CCC(C)(OC(=O)OCC)CC3)CC2)cc1
InChIInChI=1S/C26H40O4/c1-4-6-19-29-24-13-11-22(12-14-24)20-7-9-21(10-8-20)23-15-17-26(3,18-16-23)30-25(27)28-5-2/h11-14,20-21,23H,4-10,15-19H2,1-3H3
InChIKeyXPYAHWNODLOLPN-UHFFFAOYSA-N
MW416.60 g/mol
LogP7.26
Rot. Bonds8

About [4-[4-(4-butoxyphenyl)cyclohexyl]-1-methylcyclohexyl] ethyl carbonate

[4-[4-(4-butoxyphenyl)cyclohexyl]-1-methylcyclohexyl] ethyl carbonate (PubChem CID 70488625) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is [4-[4-(4-butoxyphenyl)cyclohexyl]-1-methylcyclohexyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[4-(4-butoxyphenyl)cyclohexyl]-1-methylcyclohexyl] ethyl carbonate
PubChem CID70488625
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name[4-[4-(4-butoxyphenyl)cyclohexyl]-1-methylcyclohexyl] ethyl carbonate
SMILESCCCCOc1ccc(C2CCC(C3CCC(C)(OC(=O)OCC)CC3)CC2)cc1
InChIInChI=1S/C26H40O4/c1-4-6-19-29-24-13-11-22(12-14-24)20-7-9-21(10-8-20)23-15-17-26(3,18-16-23)30-25(27)28-5-2/h11-14,20-21,23H,4-10,15-19H2,1-3H3
InChIKeyXPYAHWNODLOLPN-UHFFFAOYSA-N
XLogP7.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 57.26
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

ethyl 4-[4-(4-pentylcyclohexyl)phenoxy]butyl carbonate
CID 102225300
4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid
CID 56638920
[1-methyl-4-(4-pentylcyclohexyl)cyclohexyl] propyl carbonate
CID 70488675
(4-cyclopentylphenyl) ethyl carbonate
CID 152547473
[4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate
CID 56633428
1-O-ethyl 4-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate
CID 58027851
1-ethoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 18605125
1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one
CID 70444369
ethyl (1-methylcyclopropyl) carbonate
CID 89090966
2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate
CID 166645664
4-[4-[4-(4-butoxyphenyl)cyclohexyl]cyclohexyl]-2,2,6,6-tetramethyl-1-[(E)-prop-1-enoxy]piperidine
CID 134486536
1-[(1R,2R,4R)-4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone
CID 7322868

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-butoxyphenyl)cyclohexyl]-1-methylcyclohexyl] ethyl carbonate?
The IUPAC name of [4-[4-(4-butoxyphenyl)cyclohexyl]-1-methylcyclohexyl] ethyl carbonate (CID 70488625) is [4-[4-(4-butoxyphenyl)cyclohexyl]-1-methylcyclohexyl] ethyl carbonate.
What is the SMILES notation for [4-[4-(4-butoxyphenyl)cyclohexyl]-1-methylcyclohexyl] ethyl carbonate?
The canonical SMILES for [4-[4-(4-butoxyphenyl)cyclohexyl]-1-methylcyclohexyl] ethyl carbonate is CCCCOc1ccc(C2CCC(C3CCC(C)(OC(=O)OCC)CC3)CC2)cc1.
What is the InChIKey of [4-[4-(4-butoxyphenyl)cyclohexyl]-1-methylcyclohexyl] ethyl carbonate?
The InChIKey is XPYAHWNODLOLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O4/c1-4-6-19-29-24-13-11-22(12-14-24)20-7-9-21(10-8-20)23-15-17-26(3,18-16-23)30-25(27)28-5-2/h11-14,20-21,23H,4-10,15-19H2,1-3H3.
What are the key properties of [4-[4-(4-butoxyphenyl)cyclohexyl]-1-methylcyclohexyl] ethyl carbonate?
[4-[4-(4-butoxyphenyl)cyclohexyl]-1-methylcyclohexyl] ethyl carbonate has a molecular weight of 416.60 g/mol, XLogP of 7.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-butoxyphenyl)cyclohexyl]-1-methylcyclohexyl] ethyl carbonate is sourced from PubChem (CID 70488625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).