[1-(2-methylprop-2-enoyloxy)-1-(4-phenylphenoxy)nonyl] 2-methylprop-2-enoate

C29H36O5 — CID 142725494

IUPAC[1-(2-methylprop-2-enoyloxy)-1-(4-phenylphenoxy)nonyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCCCC)(OC(=O)C(=C)C)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H36O5/c1-6-7-8-9-10-14-21-29(33-27(30)22(2)3,34-28(31)23(4)5)32-26-19-17-25(18-20-26)24-15-12-11-13-16-24/h11-13,15-20H,2,4,6-10,14,21H2,1,3,5H3
InChIKeyYTCRBNJQQPKMSR-UHFFFAOYSA-N
MW464.60 g/mol
LogP7.38
Rot. Bonds14

About [1-(2-methylprop-2-enoyloxy)-1-(4-phenylphenoxy)nonyl] 2-methylprop-2-enoate

[1-(2-methylprop-2-enoyloxy)-1-(4-phenylphenoxy)nonyl] 2-methylprop-2-enoate (PubChem CID 142725494) has the molecular formula C29H36O5 and a molecular weight of 464.60 g/mol. Its IUPAC name is [1-(2-methylprop-2-enoyloxy)-1-(4-phenylphenoxy)nonyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(2-methylprop-2-enoyloxy)-1-(4-phenylphenoxy)nonyl] 2-methylprop-2-enoate
PubChem CID142725494
Molecular FormulaC29H36O5
Molecular Weight464.60 g/mol
Exact Mass464.26
IUPAC Name[1-(2-methylprop-2-enoyloxy)-1-(4-phenylphenoxy)nonyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCCCC)(OC(=O)C(=C)C)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H36O5/c1-6-7-8-9-10-14-21-29(33-27(30)22(2)3,34-28(31)23(4)5)32-26-19-17-25(18-20-26)24-15-12-11-13-16-24/h11-13,15-20H,2,4,6-10,14,21H2,1,3,5H3
InChIKeyYTCRBNJQQPKMSR-UHFFFAOYSA-N
XLogP7.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,1-diphenoxydecoxybenzene
CID 150135541
[1-(2-methylprop-2-enoyloxy)-1-phosphonooxyhexyl] 2-methylprop-2-enoate
CID 88595404
2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 159911565
4-propylundecan-4-yl 2-methylprop-2-enoate
CID 164546631
11-fluorodocosan-11-yl 2-methylprop-2-enoate
CID 88638006
benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate
CID 162035072
[1-phenoxy-1-[4-[4-(1-phenoxy-1-prop-2-enoyloxypropoxy)phenyl]phenoxy]propyl] prop-2-enoate
CID 89187894
[2-(1,1-dibromononyl)phenyl] 2-methylprop-2-enoate
CID 70386256
2-pentyl-2-phenoxyheptanoic acid
CID 150989456
(4-phenylphenyl)sulfanyl 2-methylidenedecanoate
CID 175054241
1,1'-biphenyl;hexadecane
CID 173308514

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylprop-2-enoyloxy)-1-(4-phenylphenoxy)nonyl] 2-methylprop-2-enoate?
The IUPAC name of [1-(2-methylprop-2-enoyloxy)-1-(4-phenylphenoxy)nonyl] 2-methylprop-2-enoate (CID 142725494) is [1-(2-methylprop-2-enoyloxy)-1-(4-phenylphenoxy)nonyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(2-methylprop-2-enoyloxy)-1-(4-phenylphenoxy)nonyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(2-methylprop-2-enoyloxy)-1-(4-phenylphenoxy)nonyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCCCCCC)(OC(=O)C(=C)C)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [1-(2-methylprop-2-enoyloxy)-1-(4-phenylphenoxy)nonyl] 2-methylprop-2-enoate?
The InChIKey is YTCRBNJQQPKMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O5/c1-6-7-8-9-10-14-21-29(33-27(30)22(2)3,34-28(31)23(4)5)32-26-19-17-25(18-20-26)24-15-12-11-13-16-24/h11-13,15-20H,2,4,6-10,14,21H2,1,3,5H3.
What are the key properties of [1-(2-methylprop-2-enoyloxy)-1-(4-phenylphenoxy)nonyl] 2-methylprop-2-enoate?
[1-(2-methylprop-2-enoyloxy)-1-(4-phenylphenoxy)nonyl] 2-methylprop-2-enoate has a molecular weight of 464.60 g/mol, XLogP of 7.38, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylprop-2-enoyloxy)-1-(4-phenylphenoxy)nonyl] 2-methylprop-2-enoate is sourced from PubChem (CID 142725494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).