(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoate

C39H44O7 — CID 101341870

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OC4CC5CCC4(C)C5(C)C)cc3)cc2)cc1
InChIInChI=1S/C39H44O7/c1-5-35(40)44-25-9-7-6-8-24-43-32-18-16-30(17-19-32)36(41)45-33-20-14-28(15-21-33)27-10-12-29(13-11-27)37(42)46-34-26-31-22-23-39(34,4)38(31,2)3/h5,10-21,31,34H,1,6-9,22-26H2,2-4H3
InChIKeyDOVPBNKQXNNCEA-UHFFFAOYSA-N
MW624.77 g/mol
LogP8.61
Rot. Bonds14

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoate (PubChem CID 101341870) has the molecular formula C39H44O7 and a molecular weight of 624.77 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoate
PubChem CID101341870
Molecular FormulaC39H44O7
Molecular Weight624.77 g/mol
Exact Mass624.31
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OC4CC5CCC4(C)C5(C)C)cc3)cc2)cc1
InChIInChI=1S/C39H44O7/c1-5-35(40)44-25-9-7-6-8-24-43-32-18-16-30(17-19-32)36(41)45-33-20-14-28(15-21-33)27-10-12-29(13-11-27)37(42)46-34-26-31-22-23-39(34,4)38(31,2)3/h5,10-21,31,34H,1,6-9,22-26H2,2-4H3
InChIKeyDOVPBNKQXNNCEA-UHFFFAOYSA-N
XLogP8.61
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.77
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
(4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 21461602
[4-[4-ethyl-1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 89417628
[(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate
CID 54429328
[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 154601614
[4-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl] 4-oct-1-ynylbenzoate
CID 102302192
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoate (CID 101341870) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OC4CC5CCC4(C)C5(C)C)cc3)cc2)cc1.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoate?
The InChIKey is DOVPBNKQXNNCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44O7/c1-5-35(40)44-25-9-7-6-8-24-43-32-18-16-30(17-19-32)36(41)45-33-20-14-28(15-21-33)27-10-12-29(13-11-27)37(42)46-34-26-31-22-23-39(34,4)38(31,2)3/h5,10-21,31,34H,1,6-9,22-26H2,2-4H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoate has a molecular weight of 624.77 g/mol, XLogP of 8.61, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoate is sourced from PubChem (CID 101341870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).