[4-[(2S)-1-propoxypropan-2-yl]oxyphenyl] 4-(4-pentylcyclohexyl)benzoate

C30H42O4 — CID 169302435

IUPAC[4-[(2S)-1-propoxypropan-2-yl]oxyphenyl] 4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCC1CCC(c2ccc(C(=O)Oc3ccc(O[C@@H](C)COCCC)cc3)cc2)CC1
InChIInChI=1S/C30H42O4/c1-4-6-7-8-24-9-11-25(12-10-24)26-13-15-27(16-14-26)30(31)34-29-19-17-28(18-20-29)33-23(3)22-32-21-5-2/h13-20,23-25H,4-12,21-22H2,1-3H3/t23-,24?,25?/m0/s1
InChIKeyCINKGZCQWPQWFP-KAVZGVEFSA-N
MW466.66 g/mol
LogP7.95
Rot. Bonds13

About [4-[(2S)-1-propoxypropan-2-yl]oxyphenyl] 4-(4-pentylcyclohexyl)benzoate

[4-[(2S)-1-propoxypropan-2-yl]oxyphenyl] 4-(4-pentylcyclohexyl)benzoate (PubChem CID 169302435) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is [4-[(2S)-1-propoxypropan-2-yl]oxyphenyl] 4-(4-pentylcyclohexyl)benzoate.

Molecular Properties

Compound Name[4-[(2S)-1-propoxypropan-2-yl]oxyphenyl] 4-(4-pentylcyclohexyl)benzoate
PubChem CID169302435
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Name[4-[(2S)-1-propoxypropan-2-yl]oxyphenyl] 4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCC1CCC(c2ccc(C(=O)Oc3ccc(O[C@@H](C)COCCC)cc3)cc2)CC1
InChIInChI=1S/C30H42O4/c1-4-6-7-8-24-9-11-25(12-10-24)26-13-15-27(16-14-26)30(31)34-29-19-17-28(18-20-29)33-23(3)22-32-21-5-2/h13-20,23-25H,4-12,21-22H2,1-3H3/t23-,24?,25?/m0/s1
InChIKeyCINKGZCQWPQWFP-KAVZGVEFSA-N
XLogP7.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid
CID 70372481
[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 19436249
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 142331705
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
[4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate
CID 58027848
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
[4-(methylcarbamoyl)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 67687340

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-1-propoxypropan-2-yl]oxyphenyl] 4-(4-pentylcyclohexyl)benzoate?
The IUPAC name of [4-[(2S)-1-propoxypropan-2-yl]oxyphenyl] 4-(4-pentylcyclohexyl)benzoate (CID 169302435) is [4-[(2S)-1-propoxypropan-2-yl]oxyphenyl] 4-(4-pentylcyclohexyl)benzoate.
What is the SMILES notation for [4-[(2S)-1-propoxypropan-2-yl]oxyphenyl] 4-(4-pentylcyclohexyl)benzoate?
The canonical SMILES for [4-[(2S)-1-propoxypropan-2-yl]oxyphenyl] 4-(4-pentylcyclohexyl)benzoate is CCCCCC1CCC(c2ccc(C(=O)Oc3ccc(O[C@@H](C)COCCC)cc3)cc2)CC1.
What is the InChIKey of [4-[(2S)-1-propoxypropan-2-yl]oxyphenyl] 4-(4-pentylcyclohexyl)benzoate?
The InChIKey is CINKGZCQWPQWFP-KAVZGVEFSA-N. The full InChI is InChI=1S/C30H42O4/c1-4-6-7-8-24-9-11-25(12-10-24)26-13-15-27(16-14-26)30(31)34-29-19-17-28(18-20-29)33-23(3)22-32-21-5-2/h13-20,23-25H,4-12,21-22H2,1-3H3/t23-,24?,25?/m0/s1.
What are the key properties of [4-[(2S)-1-propoxypropan-2-yl]oxyphenyl] 4-(4-pentylcyclohexyl)benzoate?
[4-[(2S)-1-propoxypropan-2-yl]oxyphenyl] 4-(4-pentylcyclohexyl)benzoate has a molecular weight of 466.66 g/mol, XLogP of 7.95, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-1-propoxypropan-2-yl]oxyphenyl] 4-(4-pentylcyclohexyl)benzoate is sourced from PubChem (CID 169302435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).