(4-methyl-2,3-dioctadecoxyphenyl)-phenylmethanone

C50H84O3 — CID 90306880

IUPAC(4-methyl-2,3-dioctadecoxyphenyl)-phenylmethanone
SMILESCCCCCCCCCCCCCCCCCCOc1c(C)ccc(C(=O)c2ccccc2)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H84O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-43-52-49-45(3)41-42-47(48(51)46-39-35-34-36-40-46)50(49)53-44-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34-36,39-42H,4-33,37-38,43-44H2,1-3H3
InChIKeyXJYNGBSLSLAOMW-UHFFFAOYSA-N
MW733.22 g/mol
LogP16.51
Rot. Bonds38

About (4-methyl-2,3-dioctadecoxyphenyl)-phenylmethanone

(4-methyl-2,3-dioctadecoxyphenyl)-phenylmethanone (PubChem CID 90306880) has the molecular formula C50H84O3 and a molecular weight of 733.22 g/mol. Its IUPAC name is (4-methyl-2,3-dioctadecoxyphenyl)-phenylmethanone.

Molecular Properties

Compound Name(4-methyl-2,3-dioctadecoxyphenyl)-phenylmethanone
PubChem CID90306880
Molecular FormulaC50H84O3
Molecular Weight733.22 g/mol
Exact Mass732.64
IUPAC Name(4-methyl-2,3-dioctadecoxyphenyl)-phenylmethanone
SMILESCCCCCCCCCCCCCCCCCCOc1c(C)ccc(C(=O)c2ccccc2)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H84O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-43-52-49-45(3)41-42-47(48(51)46-39-35-34-36-40-46)50(49)53-44-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34-36,39-42H,4-33,37-38,43-44H2,1-3H3
InChIKeyXJYNGBSLSLAOMW-UHFFFAOYSA-N
XLogP16.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.22
LogP ≤ 516.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dihydroxy-4-octoxyphenyl)-phenylmethanone
CID 21391594
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
2-heptoxy-3-methylbenzoic acid
CID 54560597
4-benzoyl-3-butoxybenzoic acid
CID 21440121
(2-hydroxy-3-octoxyphenyl)-phenylmethanone
CID 18769406
(3-decoxy-2-hydroxyphenyl)-phenylmethanone
CID 19898473
(2-tert-butyl-4-octoxyphenyl)-phenylmethanone
CID 151939018
dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 174965909
bis(2,4-dihydroxyphenyl)methanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone
CID 162233219
2-decoxy-1,3-dimethylbenzene
CID 83057478
[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
CID 162002318

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2,3-dioctadecoxyphenyl)-phenylmethanone?
The IUPAC name of (4-methyl-2,3-dioctadecoxyphenyl)-phenylmethanone (CID 90306880) is (4-methyl-2,3-dioctadecoxyphenyl)-phenylmethanone.
What is the SMILES notation for (4-methyl-2,3-dioctadecoxyphenyl)-phenylmethanone?
The canonical SMILES for (4-methyl-2,3-dioctadecoxyphenyl)-phenylmethanone is CCCCCCCCCCCCCCCCCCOc1c(C)ccc(C(=O)c2ccccc2)c1OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (4-methyl-2,3-dioctadecoxyphenyl)-phenylmethanone?
The InChIKey is XJYNGBSLSLAOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H84O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-43-52-49-45(3)41-42-47(48(51)46-39-35-34-36-40-46)50(49)53-44-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34-36,39-42H,4-33,37-38,43-44H2,1-3H3.
What are the key properties of (4-methyl-2,3-dioctadecoxyphenyl)-phenylmethanone?
(4-methyl-2,3-dioctadecoxyphenyl)-phenylmethanone has a molecular weight of 733.22 g/mol, XLogP of 16.51, 38 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2,3-dioctadecoxyphenyl)-phenylmethanone is sourced from PubChem (CID 90306880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).