[9-methyl-7-(4-pentylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate

C40H48O7 — CID 58586767

IUPAC[9-methyl-7-(4-pentylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
SMILESCCCCCC1CCC(C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)c4ccc(OCCCCOCC5CO5)cc4)ccc2-3)CC1
InChIInChI=1S/C40H48O7/c1-3-4-5-8-28-9-11-29(12-10-28)39(41)46-32-17-19-35-36-20-18-33(24-38(36)27(2)37(35)23-32)47-40(42)30-13-15-31(16-14-30)44-22-7-6-21-43-25-34-26-45-34/h13-20,23-24,27-29,34H,3-12,21-22,25-26H2,1-2H3
InChIKeyVPUBZCOBVIZQPW-UHFFFAOYSA-N
MW640.82 g/mol
LogP8.90
Rot. Bonds16

About [9-methyl-7-(4-pentylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate

[9-methyl-7-(4-pentylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate (PubChem CID 58586767) has the molecular formula C40H48O7 and a molecular weight of 640.82 g/mol. Its IUPAC name is [9-methyl-7-(4-pentylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate.

Molecular Properties

Compound Name[9-methyl-7-(4-pentylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
PubChem CID58586767
Molecular FormulaC40H48O7
Molecular Weight640.82 g/mol
Exact Mass640.34
IUPAC Name[9-methyl-7-(4-pentylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
SMILESCCCCCC1CCC(C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)c4ccc(OCCCCOCC5CO5)cc4)ccc2-3)CC1
InChIInChI=1S/C40H48O7/c1-3-4-5-8-28-9-11-29(12-10-28)39(41)46-32-17-19-35-36-20-18-33(24-38(36)27(2)37(35)23-32)47-40(42)30-13-15-31(16-14-30)44-22-7-6-21-43-25-34-26-45-34/h13-20,23-24,27-29,34H,3-12,21-22,25-26H2,1-2H3
InChIKeyVPUBZCOBVIZQPW-UHFFFAOYSA-N
XLogP8.90
TPSA83.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.82
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[7-(4-hexylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate
CID 58586901
[9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 58776340
[9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
CID 59318843
[9-methyl-7-[[4-[6-(oxiran-2-yl)hexyl]cyclohexyl]methylperoxy]-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexyl]cyclohexane-1-carboxylate
CID 21044898
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
[9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-octoxybenzoate
CID 58586870
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate
CID 54220807
[9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate
CID 58586769
[9-methyl-7-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-nonoxybenzoate
CID 58586889
octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate
CID 139725405

Frequently Asked Questions

What is the IUPAC name of [9-methyl-7-(4-pentylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate?
The IUPAC name of [9-methyl-7-(4-pentylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate (CID 58586767) is [9-methyl-7-(4-pentylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate.
What is the SMILES notation for [9-methyl-7-(4-pentylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate?
The canonical SMILES for [9-methyl-7-(4-pentylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate is CCCCCC1CCC(C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)c4ccc(OCCCCOCC5CO5)cc4)ccc2-3)CC1.
What is the InChIKey of [9-methyl-7-(4-pentylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate?
The InChIKey is VPUBZCOBVIZQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48O7/c1-3-4-5-8-28-9-11-29(12-10-28)39(41)46-32-17-19-35-36-20-18-33(24-38(36)27(2)37(35)23-32)47-40(42)30-13-15-31(16-14-30)44-22-7-6-21-43-25-34-26-45-34/h13-20,23-24,27-29,34H,3-12,21-22,25-26H2,1-2H3.
What are the key properties of [9-methyl-7-(4-pentylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate?
[9-methyl-7-(4-pentylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate has a molecular weight of 640.82 g/mol, XLogP of 8.90, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-methyl-7-(4-pentylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate is sourced from PubChem (CID 58586767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).