[9,9-dimethyl-7-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate

C51H58O10 — CID 121311031

IUPAC[9,9-dimethyl-7-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate
SMILESC=CC(=O)OCCCCCCOc1ccc(CCC(=O)Oc2ccc3c(c2)C(C)(C)c2cc(OC(=O)CCc4ccc(OCCCCCCOC(=O)C=C)cc4)ccc2-3)cc1
InChIInChI=1S/C51H58O10/c1-5-47(52)58-33-13-9-7-11-31-56-39-21-15-37(16-22-39)19-29-49(54)60-41-25-27-43-44-28-26-42(36-46(44)51(3,4)45(43)35-41)61-50(55)30-20-38-17-23-40(24-18-38)57-32-12-8-10-14-34-59-48(53)6-2/h5-6,15-18,21-28,35-36H,1-2,7-14,19-20,29-34H2,3-4H3
InChIKeyUWDDCGCOAUBEPY-UHFFFAOYSA-N
MW831.01 g/mol
LogP10.41
Rot. Bonds26

About [9,9-dimethyl-7-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate

[9,9-dimethyl-7-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate (PubChem CID 121311031) has the molecular formula C51H58O10 and a molecular weight of 831.01 g/mol. Its IUPAC name is [9,9-dimethyl-7-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate.

Molecular Properties

Compound Name[9,9-dimethyl-7-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate
PubChem CID121311031
Molecular FormulaC51H58O10
Molecular Weight831.01 g/mol
Exact Mass830.40
IUPAC Name[9,9-dimethyl-7-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate
SMILESC=CC(=O)OCCCCCCOc1ccc(CCC(=O)Oc2ccc3c(c2)C(C)(C)c2cc(OC(=O)CCc4ccc(OCCCCCCOC(=O)C=C)cc4)ccc2-3)cc1
InChIInChI=1S/C51H58O10/c1-5-47(52)58-33-13-9-7-11-31-56-39-21-15-37(16-22-39)19-29-49(54)60-41-25-27-43-44-28-26-42(36-46(44)51(3,4)45(43)35-41)61-50(55)30-20-38-17-23-40(24-18-38)57-32-12-8-10-14-34-59-48(53)6-2/h5-6,15-18,21-28,35-36H,1-2,7-14,19-20,29-34H2,3-4H3
InChIKeyUWDDCGCOAUBEPY-UHFFFAOYSA-N
XLogP10.41
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.01
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[7-[3-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoyloxy]-9,9-dimethylfluoren-2-yl] 3-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 118027453
[4-[4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] butanoate
CID 59747450
[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 170841969
methyl 2,5-bis[3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propanoyloxy]benzoate
CID 134472267
[9,9-dimethyl-7-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenoxymethoxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 118100042
1-O-[4-[9,9-dimethyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyfluoren-2-yl]oxybutyl] 4-O-methyl 2-methylidenebutanedioate
CID 154624770
[4-(4-propylcyclohexyl)phenyl] 3-[4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate
CID 118100050
[6-(4-hydroxyphenoxy)-3-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenanthridin-8-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate
CID 149057594
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 6-oxohexanoate
CID 121441027
5-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]pentyl prop-2-enoate
CID 118652531
(4-methylphenyl) 7-prop-2-enoyloxyheptanoate
CID 21049752
6-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenoxy]hexyl prop-2-enoate
CID 161214482

Frequently Asked Questions

What is the IUPAC name of [9,9-dimethyl-7-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate?
The IUPAC name of [9,9-dimethyl-7-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate (CID 121311031) is [9,9-dimethyl-7-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate.
What is the SMILES notation for [9,9-dimethyl-7-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate?
The canonical SMILES for [9,9-dimethyl-7-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate is C=CC(=O)OCCCCCCOc1ccc(CCC(=O)Oc2ccc3c(c2)C(C)(C)c2cc(OC(=O)CCc4ccc(OCCCCCCOC(=O)C=C)cc4)ccc2-3)cc1.
What is the InChIKey of [9,9-dimethyl-7-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate?
The InChIKey is UWDDCGCOAUBEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58O10/c1-5-47(52)58-33-13-9-7-11-31-56-39-21-15-37(16-22-39)19-29-49(54)60-41-25-27-43-44-28-26-42(36-46(44)51(3,4)45(43)35-41)61-50(55)30-20-38-17-23-40(24-18-38)57-32-12-8-10-14-34-59-48(53)6-2/h5-6,15-18,21-28,35-36H,1-2,7-14,19-20,29-34H2,3-4H3.
What are the key properties of [9,9-dimethyl-7-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate?
[9,9-dimethyl-7-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate has a molecular weight of 831.01 g/mol, XLogP of 10.41, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [9,9-dimethyl-7-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate is sourced from PubChem (CID 121311031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).