[4-[1-(4-methoxyphenyl)cyclododecyl]phenyl] 3-acetylbenzoate

C34H40O4 — CID 153428107

IUPAC[4-[1-(4-methoxyphenyl)cyclododecyl]phenyl] 3-acetylbenzoate
SMILESCOc1ccc(C2(c3ccc(OC(=O)c4cccc(C(C)=O)c4)cc3)CCCCCCCCCCC2)cc1
InChIInChI=1S/C34H40O4/c1-26(35)27-13-12-14-28(25-27)33(36)38-32-21-17-30(18-22-32)34(29-15-19-31(37-2)20-16-29)23-10-8-6-4-3-5-7-9-11-24-34/h12-22,25H,3-11,23-24H2,1-2H3
InChIKeyGOGINYRSKDOAFH-UHFFFAOYSA-N
MW512.69 g/mol
LogP8.71
Rot. Bonds6

About [4-[1-(4-methoxyphenyl)cyclododecyl]phenyl] 3-acetylbenzoate

[4-[1-(4-methoxyphenyl)cyclododecyl]phenyl] 3-acetylbenzoate (PubChem CID 153428107) has the molecular formula C34H40O4 and a molecular weight of 512.69 g/mol. Its IUPAC name is [4-[1-(4-methoxyphenyl)cyclododecyl]phenyl] 3-acetylbenzoate.

Molecular Properties

Compound Name[4-[1-(4-methoxyphenyl)cyclododecyl]phenyl] 3-acetylbenzoate
PubChem CID153428107
Molecular FormulaC34H40O4
Molecular Weight512.69 g/mol
Exact Mass512.29
IUPAC Name[4-[1-(4-methoxyphenyl)cyclododecyl]phenyl] 3-acetylbenzoate
SMILESCOc1ccc(C2(c3ccc(OC(=O)c4cccc(C(C)=O)c4)cc3)CCCCCCCCCCC2)cc1
InChIInChI=1S/C34H40O4/c1-26(35)27-13-12-14-28(25-27)33(36)38-32-21-17-30(18-22-32)34(29-15-19-31(37-2)20-16-29)23-10-8-6-4-3-5-7-9-11-24-34/h12-22,25H,3-11,23-24H2,1-2H3
InChIKeyGOGINYRSKDOAFH-UHFFFAOYSA-N
XLogP8.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-(4-methoxy-3-methylphenyl)cyclopentyl]-2-methylphenyl] 3-acetylbenzoate
CID 23547410
[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3-acetylbenzoate
CID 58943087
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate;tungsten
CID 160932585
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate
CID 22899845
[4-[1-[4-(4-acetyloxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-acetyloxybenzoate
CID 142729677
(4-acetylphenyl) 3-acetylbenzoate
CID 58763507
[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] 2-(4-acetylphenyl)acetate
CID 149336494
[4-[1-(4-methoxyphenyl)cyclobutyl]phenyl] acetate
CID 90310480
[4-[1-[4-(3-bromo-4-methylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-bromo-4-methylbenzoate
CID 4668340
[4-[1-[4-(4-ethylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-ethylbenzoate
CID 58453565
(6-acetylnaphthalen-2-yl) 4-methoxybenzoate
CID 59109365
[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3,5-diacetylbenzoate
CID 59331100

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-methoxyphenyl)cyclododecyl]phenyl] 3-acetylbenzoate?
The IUPAC name of [4-[1-(4-methoxyphenyl)cyclododecyl]phenyl] 3-acetylbenzoate (CID 153428107) is [4-[1-(4-methoxyphenyl)cyclododecyl]phenyl] 3-acetylbenzoate.
What is the SMILES notation for [4-[1-(4-methoxyphenyl)cyclododecyl]phenyl] 3-acetylbenzoate?
The canonical SMILES for [4-[1-(4-methoxyphenyl)cyclododecyl]phenyl] 3-acetylbenzoate is COc1ccc(C2(c3ccc(OC(=O)c4cccc(C(C)=O)c4)cc3)CCCCCCCCCCC2)cc1.
What is the InChIKey of [4-[1-(4-methoxyphenyl)cyclododecyl]phenyl] 3-acetylbenzoate?
The InChIKey is GOGINYRSKDOAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O4/c1-26(35)27-13-12-14-28(25-27)33(36)38-32-21-17-30(18-22-32)34(29-15-19-31(37-2)20-16-29)23-10-8-6-4-3-5-7-9-11-24-34/h12-22,25H,3-11,23-24H2,1-2H3.
What are the key properties of [4-[1-(4-methoxyphenyl)cyclododecyl]phenyl] 3-acetylbenzoate?
[4-[1-(4-methoxyphenyl)cyclododecyl]phenyl] 3-acetylbenzoate has a molecular weight of 512.69 g/mol, XLogP of 8.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-methoxyphenyl)cyclododecyl]phenyl] 3-acetylbenzoate is sourced from PubChem (CID 153428107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).