[7-(4-hexylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate

C40H48O6 — CID 58586901

IUPAC[7-(4-hexylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate
SMILESCCCCCCC1CCC(C(=O)Oc2ccc3c(c2)Cc2cc(OC(=O)c4ccc(OCCCCCC5CO5)cc4)ccc2-3)CC1
InChIInChI=1S/C40H48O6/c1-2-3-4-6-9-28-11-13-29(14-12-28)39(41)45-34-19-21-37-31(25-34)24-32-26-35(20-22-38(32)37)46-40(42)30-15-17-33(18-16-30)43-23-8-5-7-10-36-27-44-36/h15-22,25-26,28-29,36H,2-14,23-24,27H2,1H3
InChIKeyHTCTYBUCYKRLTR-UHFFFAOYSA-N
MW624.82 g/mol
LogP9.50
Rot. Bonds16

About [7-(4-hexylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate

[7-(4-hexylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate (PubChem CID 58586901) has the molecular formula C40H48O6 and a molecular weight of 624.82 g/mol. Its IUPAC name is [7-(4-hexylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate.

Molecular Properties

Compound Name[7-(4-hexylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate
PubChem CID58586901
Molecular FormulaC40H48O6
Molecular Weight624.82 g/mol
Exact Mass624.35
IUPAC Name[7-(4-hexylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate
SMILESCCCCCCC1CCC(C(=O)Oc2ccc3c(c2)Cc2cc(OC(=O)c4ccc(OCCCCCC5CO5)cc4)ccc2-3)CC1
InChIInChI=1S/C40H48O6/c1-2-3-4-6-9-28-11-13-29(14-12-28)39(41)45-34-19-21-37-31(25-34)24-32-26-35(20-22-38(32)37)46-40(42)30-15-17-33(18-16-30)43-23-8-5-7-10-36-27-44-36/h15-22,25-26,28-29,36H,2-14,23-24,27H2,1H3
InChIKeyHTCTYBUCYKRLTR-UHFFFAOYSA-N
XLogP9.50
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.82
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[9-methyl-7-(4-pentylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586767
1-O-nonyl 4-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 162775598
[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-(8-hydroxyoctoxy)benzoate
CID 162775643
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate
CID 54220807
[7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate
CID 58586939
octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate
CID 139725405
[9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
CID 59318843
4-O-[6-[6-[6-[6-[6-[4-(4-acetyloxyphenoxy)carbonylphenoxy]hexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 164936534
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
[9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 58776340
[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[2-(6-hydroxyhexanoyloxy)ethoxy]benzoate
CID 169055155

Frequently Asked Questions

What is the IUPAC name of [7-(4-hexylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate?
The IUPAC name of [7-(4-hexylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate (CID 58586901) is [7-(4-hexylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate.
What is the SMILES notation for [7-(4-hexylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate?
The canonical SMILES for [7-(4-hexylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate is CCCCCCC1CCC(C(=O)Oc2ccc3c(c2)Cc2cc(OC(=O)c4ccc(OCCCCCC5CO5)cc4)ccc2-3)CC1.
What is the InChIKey of [7-(4-hexylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate?
The InChIKey is HTCTYBUCYKRLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48O6/c1-2-3-4-6-9-28-11-13-29(14-12-28)39(41)45-34-19-21-37-31(25-34)24-32-26-35(20-22-38(32)37)46-40(42)30-15-17-33(18-16-30)43-23-8-5-7-10-36-27-44-36/h15-22,25-26,28-29,36H,2-14,23-24,27H2,1H3.
What are the key properties of [7-(4-hexylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate?
[7-(4-hexylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate has a molecular weight of 624.82 g/mol, XLogP of 9.50, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-hexylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate is sourced from PubChem (CID 58586901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).