[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate

C36H60O3 — CID 67884469

IUPAC[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate
SMILESCCCCCCCC1CCC(C(=O)Oc2ccc(OCCCC3CCCCC3CCCCCCC)cc2)CC1
InChIInChI=1S/C36H60O3/c1-3-5-7-9-11-16-30-21-23-33(24-22-30)36(37)39-35-27-25-34(26-28-35)38-29-15-20-32-19-14-13-18-31(32)17-12-10-8-6-4-2/h25-28,30-33H,3-24,29H2,1-2H3
InChIKeyRPVRKYFSVNNXBS-UHFFFAOYSA-N
MW540.87 g/mol
LogP11.08
Rot. Bonds19

About [4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate

[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate (PubChem CID 67884469) has the molecular formula C36H60O3 and a molecular weight of 540.87 g/mol. Its IUPAC name is [4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate
PubChem CID67884469
Molecular FormulaC36H60O3
Molecular Weight540.87 g/mol
Exact Mass540.45
IUPAC Name[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate
SMILESCCCCCCCC1CCC(C(=O)Oc2ccc(OCCCC3CCCCC3CCCCCCC)cc2)CC1
InChIInChI=1S/C36H60O3/c1-3-5-7-9-11-16-30-21-23-33(24-22-30)36(37)39-35-27-25-34(26-28-35)38-29-15-20-32-19-14-13-18-31(32)17-12-10-8-6-4-2/h25-28,30-33H,3-24,29H2,1-2H3
InChIKeyRPVRKYFSVNNXBS-UHFFFAOYSA-N
XLogP11.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.87
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-pent-4-enylcyclohexane-1-carboxylate
CID 67884714
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
(4-pent-4-ynoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 101158431
(4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 56987562
(4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 57223862
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate
CID 67884838
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884591
1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 57055997
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate?
The IUPAC name of [4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate (CID 67884469) is [4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate is CCCCCCCC1CCC(C(=O)Oc2ccc(OCCCC3CCCCC3CCCCCCC)cc2)CC1.
What is the InChIKey of [4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate?
The InChIKey is RPVRKYFSVNNXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60O3/c1-3-5-7-9-11-16-30-21-23-33(24-22-30)36(37)39-35-27-25-34(26-28-35)38-29-15-20-32-19-14-13-18-31(32)17-12-10-8-6-4-2/h25-28,30-33H,3-24,29H2,1-2H3.
What are the key properties of [4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate?
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate has a molecular weight of 540.87 g/mol, XLogP of 11.08, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate is sourced from PubChem (CID 67884469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).