6-[4-[2-fluoro-4-(12-prop-2-enylperoxyspiro[5.6]dodecan-3-yl)phenyl]phenoxy]hexyl prop-2-enoate

C36H47FO5 — CID 59063281

IUPAC6-[4-[2-fluoro-4-(12-prop-2-enylperoxyspiro[5.6]dodecan-3-yl)phenyl]phenoxy]hexyl prop-2-enoate
SMILESC=CCOOC1CCCCCC12CCC(c1ccc(-c3ccc(OCCCCCCOC(=O)C=C)cc3)c(F)c1)CC2
InChIInChI=1S/C36H47FO5/c1-3-24-41-42-34-12-8-7-9-21-36(34)22-19-28(20-23-36)30-15-18-32(33(37)27-30)29-13-16-31(17-14-29)39-25-10-5-6-11-26-40-35(38)4-2/h3-4,13-18,27-28,34H,1-2,5-12,19-26H2
InChIKeyYSASFEZIWWBNKH-UHFFFAOYSA-N
MW578.77 g/mol
LogP9.27
Rot. Bonds15

About 6-[4-[2-fluoro-4-(12-prop-2-enylperoxyspiro[5.6]dodecan-3-yl)phenyl]phenoxy]hexyl prop-2-enoate

6-[4-[2-fluoro-4-(12-prop-2-enylperoxyspiro[5.6]dodecan-3-yl)phenyl]phenoxy]hexyl prop-2-enoate (PubChem CID 59063281) has the molecular formula C36H47FO5 and a molecular weight of 578.77 g/mol. Its IUPAC name is 6-[4-[2-fluoro-4-(12-prop-2-enylperoxyspiro[5.6]dodecan-3-yl)phenyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[2-fluoro-4-(12-prop-2-enylperoxyspiro[5.6]dodecan-3-yl)phenyl]phenoxy]hexyl prop-2-enoate
PubChem CID59063281
Molecular FormulaC36H47FO5
Molecular Weight578.77 g/mol
Exact Mass578.34
IUPAC Name6-[4-[2-fluoro-4-(12-prop-2-enylperoxyspiro[5.6]dodecan-3-yl)phenyl]phenoxy]hexyl prop-2-enoate
SMILESC=CCOOC1CCCCCC12CCC(c1ccc(-c3ccc(OCCCCCCOC(=O)C=C)cc3)c(F)c1)CC2
InChIInChI=1S/C36H47FO5/c1-3-24-41-42-34-12-8-7-9-21-36(34)22-19-28(20-23-36)30-15-18-32(33(37)27-30)29-13-16-31(17-14-29)39-25-10-5-6-11-26-40-35(38)4-2/h3-4,13-18,27-28,34H,1-2,5-12,19-26H2
InChIKeyYSASFEZIWWBNKH-UHFFFAOYSA-N
XLogP9.27
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.77
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 134215117
6-[4-[4-[3-methyl-4-(4-methylphenyl)phenyl]cyclohexyl]phenoxy]hexyl prop-2-enoate
CID 144623901
6-[4-[4-(4-cyanophenyl)-2-fluorophenyl]phenoxy]hexyl prop-2-enoate
CID 122665030
6-[6-[2-fluoro-4-(6-prop-2-enylperoxyhexoxy)phenyl]naphthalen-2-yl]oxyhexyl prop-2-enoate
CID 54012328
6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 20586877
6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59459924
3-[6-[2-fluoro-4-(3-prop-2-enylperoxypropoxy)phenyl]naphthalen-2-yl]oxypropyl prop-2-enoate
CID 54164163
[(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate
CID 54429328
8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate
CID 134446776
6-[4-[2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-benzodioxol-4-yl]phenoxy]hexyl prop-2-enoate
CID 58776394
6-[4-(4-prop-2-enoyloxycyclohexyl)phenoxy]hexyl prop-2-enoate
CID 58185084

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-fluoro-4-(12-prop-2-enylperoxyspiro[5.6]dodecan-3-yl)phenyl]phenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[2-fluoro-4-(12-prop-2-enylperoxyspiro[5.6]dodecan-3-yl)phenyl]phenoxy]hexyl prop-2-enoate (CID 59063281) is 6-[4-[2-fluoro-4-(12-prop-2-enylperoxyspiro[5.6]dodecan-3-yl)phenyl]phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[2-fluoro-4-(12-prop-2-enylperoxyspiro[5.6]dodecan-3-yl)phenyl]phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[2-fluoro-4-(12-prop-2-enylperoxyspiro[5.6]dodecan-3-yl)phenyl]phenoxy]hexyl prop-2-enoate is C=CCOOC1CCCCCC12CCC(c1ccc(-c3ccc(OCCCCCCOC(=O)C=C)cc3)c(F)c1)CC2.
What is the InChIKey of 6-[4-[2-fluoro-4-(12-prop-2-enylperoxyspiro[5.6]dodecan-3-yl)phenyl]phenoxy]hexyl prop-2-enoate?
The InChIKey is YSASFEZIWWBNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47FO5/c1-3-24-41-42-34-12-8-7-9-21-36(34)22-19-28(20-23-36)30-15-18-32(33(37)27-30)29-13-16-31(17-14-29)39-25-10-5-6-11-26-40-35(38)4-2/h3-4,13-18,27-28,34H,1-2,5-12,19-26H2.
What are the key properties of 6-[4-[2-fluoro-4-(12-prop-2-enylperoxyspiro[5.6]dodecan-3-yl)phenyl]phenoxy]hexyl prop-2-enoate?
6-[4-[2-fluoro-4-(12-prop-2-enylperoxyspiro[5.6]dodecan-3-yl)phenyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 578.77 g/mol, XLogP of 9.27, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-fluoro-4-(12-prop-2-enylperoxyspiro[5.6]dodecan-3-yl)phenyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 59063281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).