[4-(2,4,4-trimethylpentan-2-yloxy)phenyl] 4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoate

C31H42O6 — CID 166647990

IUPAC[4-(2,4,4-trimethylpentan-2-yloxy)phenyl] 4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoate
SMILESC=CC(=O)OC(C)(C)CC(C)(C)Oc1ccc(C(=O)Oc2ccc(OC(C)(C)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C31H42O6/c1-11-26(32)37-31(9,10)21-30(7,8)36-24-14-12-22(13-15-24)27(33)34-23-16-18-25(19-17-23)35-29(5,6)20-28(2,3)4/h11-19H,1,20-21H2,2-10H3
InChIKeyWHZPMBVYXDTRPA-UHFFFAOYSA-N
MW510.67 g/mol
LogP7.55
Rot. Bonds11

About [4-(2,4,4-trimethylpentan-2-yloxy)phenyl] 4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoate

[4-(2,4,4-trimethylpentan-2-yloxy)phenyl] 4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoate (PubChem CID 166647990) has the molecular formula C31H42O6 and a molecular weight of 510.67 g/mol. Its IUPAC name is [4-(2,4,4-trimethylpentan-2-yloxy)phenyl] 4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoate.

Molecular Properties

Compound Name[4-(2,4,4-trimethylpentan-2-yloxy)phenyl] 4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoate
PubChem CID166647990
Molecular FormulaC31H42O6
Molecular Weight510.67 g/mol
Exact Mass510.30
IUPAC Name[4-(2,4,4-trimethylpentan-2-yloxy)phenyl] 4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoate
SMILESC=CC(=O)OC(C)(C)CC(C)(C)Oc1ccc(C(=O)Oc2ccc(OC(C)(C)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C31H42O6/c1-11-26(32)37-31(9,10)21-30(7,8)36-24-14-12-22(13-15-24)27(33)34-23-16-18-25(19-17-23)35-29(5,6)20-28(2,3)4/h11-19H,1,20-21H2,2-10H3
InChIKeyWHZPMBVYXDTRPA-UHFFFAOYSA-N
XLogP7.55
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4,4-trimethylpentan-2-yl 4-methoxybenzoate
CID 139665811
[4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 59702743
[4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 20718187
methyl 4-prop-2-enoyloxybenzoate
CID 18402609
(4-phenylphenyl) 4-(2-methylbutan-2-yloxy)benzoate
CID 145451128
1-O-[4-(2-methyl-3-prop-2-enoyloxybutan-2-yl)phenyl] 4-O-(4-prop-2-enoyloxyphenyl) benzene-1,4-dicarboxylate
CID 155628433
(4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 54225786
[4-(4-ethoxyphenoxy)carbonylphenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 118151218
[4-[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate
CID 163439619
(4-prop-2-enoylphenyl) 4-ethylbenzoate
CID 123505415
[4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyphenyl] 4-ethoxybenzoate
CID 170254641
[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate
CID 122419006

Frequently Asked Questions

What is the IUPAC name of [4-(2,4,4-trimethylpentan-2-yloxy)phenyl] 4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoate?
The IUPAC name of [4-(2,4,4-trimethylpentan-2-yloxy)phenyl] 4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoate (CID 166647990) is [4-(2,4,4-trimethylpentan-2-yloxy)phenyl] 4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoate.
What is the SMILES notation for [4-(2,4,4-trimethylpentan-2-yloxy)phenyl] 4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoate?
The canonical SMILES for [4-(2,4,4-trimethylpentan-2-yloxy)phenyl] 4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoate is C=CC(=O)OC(C)(C)CC(C)(C)Oc1ccc(C(=O)Oc2ccc(OC(C)(C)CC(C)(C)C)cc2)cc1.
What is the InChIKey of [4-(2,4,4-trimethylpentan-2-yloxy)phenyl] 4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoate?
The InChIKey is WHZPMBVYXDTRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O6/c1-11-26(32)37-31(9,10)21-30(7,8)36-24-14-12-22(13-15-24)27(33)34-23-16-18-25(19-17-23)35-29(5,6)20-28(2,3)4/h11-19H,1,20-21H2,2-10H3.
What are the key properties of [4-(2,4,4-trimethylpentan-2-yloxy)phenyl] 4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoate?
[4-(2,4,4-trimethylpentan-2-yloxy)phenyl] 4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoate has a molecular weight of 510.67 g/mol, XLogP of 7.55, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4,4-trimethylpentan-2-yloxy)phenyl] 4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoate is sourced from PubChem (CID 166647990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).