octyl 9-(2-hydroxyethyl)-17-oxo-19-(4-pentylphenyl)nonadecanoate

C40H70O4 — CID 168924437

IUPACoctyl 9-(2-hydroxyethyl)-17-oxo-19-(4-pentylphenyl)nonadecanoate
SMILESCCCCCCCCOC(=O)CCCCCCCC(CCO)CCCCCCCC(=O)CCc1ccc(CCCCC)cc1
InChIInChI=1S/C40H70O4/c1-3-5-7-8-15-21-35-44-40(43)26-20-14-10-12-18-24-36(33-34-41)23-17-11-9-13-19-25-39(42)32-31-38-29-27-37(28-30-38)22-16-6-4-2/h27-30,36,41H,3-26,31-35H2,1-2H3
InChIKeyRXVIGDQDLLYPEA-UHFFFAOYSA-N
MW615.00 g/mol
LogP11.28
Rot. Bonds32

About octyl 9-(2-hydroxyethyl)-17-oxo-19-(4-pentylphenyl)nonadecanoate

octyl 9-(2-hydroxyethyl)-17-oxo-19-(4-pentylphenyl)nonadecanoate (PubChem CID 168924437) has the molecular formula C40H70O4 and a molecular weight of 615.00 g/mol. Its IUPAC name is octyl 9-(2-hydroxyethyl)-17-oxo-19-(4-pentylphenyl)nonadecanoate.

Molecular Properties

Compound Nameoctyl 9-(2-hydroxyethyl)-17-oxo-19-(4-pentylphenyl)nonadecanoate
PubChem CID168924437
Molecular FormulaC40H70O4
Molecular Weight615.00 g/mol
Exact Mass614.53
IUPAC Nameoctyl 9-(2-hydroxyethyl)-17-oxo-19-(4-pentylphenyl)nonadecanoate
SMILESCCCCCCCCOC(=O)CCCCCCCC(CCO)CCCCCCCC(=O)CCc1ccc(CCCCC)cc1
InChIInChI=1S/C40H70O4/c1-3-5-7-8-15-21-35-44-40(43)26-20-14-10-12-18-24-36(33-34-41)23-17-11-9-13-19-25-39(42)32-31-38-29-27-37(28-30-38)22-16-6-4-2/h27-30,36,41H,3-26,31-35H2,1-2H3
InChIKeyRXVIGDQDLLYPEA-UHFFFAOYSA-N
XLogP11.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.00
LogP ≤ 511.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-butylphenyl)butyl 8-bromooctanoate
CID 169030187
4-(4-hexylphenyl)butyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 169030231
bis(3-pentyloctyl) 6-oxohexadecanedioate
CID 168798921
3-octylundecan-1-ol;3-octylundecyl 6-bromohexanoate
CID 159081760
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
7-ethylhexadecyl hexanoate
CID 141147025
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
3-(4-hydroxyphenyl)propyl pentacosanoate
CID 100927949
dioctyl 4-ethyloctadecanedioate
CID 87117289
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530

Frequently Asked Questions

What is the IUPAC name of octyl 9-(2-hydroxyethyl)-17-oxo-19-(4-pentylphenyl)nonadecanoate?
The IUPAC name of octyl 9-(2-hydroxyethyl)-17-oxo-19-(4-pentylphenyl)nonadecanoate (CID 168924437) is octyl 9-(2-hydroxyethyl)-17-oxo-19-(4-pentylphenyl)nonadecanoate.
What is the SMILES notation for octyl 9-(2-hydroxyethyl)-17-oxo-19-(4-pentylphenyl)nonadecanoate?
The canonical SMILES for octyl 9-(2-hydroxyethyl)-17-oxo-19-(4-pentylphenyl)nonadecanoate is CCCCCCCCOC(=O)CCCCCCCC(CCO)CCCCCCCC(=O)CCc1ccc(CCCCC)cc1.
What is the InChIKey of octyl 9-(2-hydroxyethyl)-17-oxo-19-(4-pentylphenyl)nonadecanoate?
The InChIKey is RXVIGDQDLLYPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H70O4/c1-3-5-7-8-15-21-35-44-40(43)26-20-14-10-12-18-24-36(33-34-41)23-17-11-9-13-19-25-39(42)32-31-38-29-27-37(28-30-38)22-16-6-4-2/h27-30,36,41H,3-26,31-35H2,1-2H3.
What are the key properties of octyl 9-(2-hydroxyethyl)-17-oxo-19-(4-pentylphenyl)nonadecanoate?
octyl 9-(2-hydroxyethyl)-17-oxo-19-(4-pentylphenyl)nonadecanoate has a molecular weight of 615.00 g/mol, XLogP of 11.28, 32 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 9-(2-hydroxyethyl)-17-oxo-19-(4-pentylphenyl)nonadecanoate is sourced from PubChem (CID 168924437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).