1-O-nonyl 15-O-(4-pentylnonyl) 8-hydroxy-2,2-dimethylpentadecanedioate

C40H78O5 — CID 176756129

IUPAC1-O-nonyl 15-O-(4-pentylnonyl) 8-hydroxy-2,2-dimethylpentadecanedioate
SMILESCCCCCCCCCOC(=O)C(C)(C)CCCCCC(O)CCCCCCC(=O)OCCCC(CCCCC)CCCCC
InChIInChI=1S/C40H78O5/c1-6-9-12-13-14-17-25-34-45-39(43)40(4,5)33-24-18-22-31-37(41)30-21-15-16-23-32-38(42)44-35-26-29-36(27-19-10-7-2)28-20-11-8-3/h36-37,41H,6-35H2,1-5H3
InChIKeyQEJWUTXJDABHDP-UHFFFAOYSA-N
MW639.06 g/mol
LogP12.06
Rot. Bonds34

About 1-O-nonyl 15-O-(4-pentylnonyl) 8-hydroxy-2,2-dimethylpentadecanedioate

1-O-nonyl 15-O-(4-pentylnonyl) 8-hydroxy-2,2-dimethylpentadecanedioate (PubChem CID 176756129) has the molecular formula C40H78O5 and a molecular weight of 639.06 g/mol. Its IUPAC name is 1-O-nonyl 15-O-(4-pentylnonyl) 8-hydroxy-2,2-dimethylpentadecanedioate.

Molecular Properties

Compound Name1-O-nonyl 15-O-(4-pentylnonyl) 8-hydroxy-2,2-dimethylpentadecanedioate
PubChem CID176756129
Molecular FormulaC40H78O5
Molecular Weight639.06 g/mol
Exact Mass638.58
IUPAC Name1-O-nonyl 15-O-(4-pentylnonyl) 8-hydroxy-2,2-dimethylpentadecanedioate
SMILESCCCCCCCCCOC(=O)C(C)(C)CCCCCC(O)CCCCCCC(=O)OCCCC(CCCCC)CCCCC
InChIInChI=1S/C40H78O5/c1-6-9-12-13-14-17-25-34-45-39(43)40(4,5)33-24-18-22-31-37(41)30-21-15-16-23-32-38(42)44-35-26-29-36(27-19-10-7-2)28-20-11-8-3/h36-37,41H,6-35H2,1-5H3
InChIKeyQEJWUTXJDABHDP-UHFFFAOYSA-N
XLogP12.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.06
LogP ≤ 512.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-nonyl 15-O-(4-pentylnonyl) 8-hydroxy-2,2-dimethylpentadecanedioate with MolForge

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Related Compounds

dipentyl 2,2-dimethylhexadecanedioate
CID 89463288
15-O-nonyl 1-O-(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2-dimethylpentadecanedioate
CID 176756095
[(12R)-12-hydroxyoctadecyl] docosanoate
CID 98048529
6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate
CID 87579324
dotriacontyl 12-hydroxyoctadecanoate
CID 139650763
octahexacontyl 12-hydroxyoctadecanoate
CID 177467118
12-hydroxyoctadecyl octadecanoate
CID 87534486
octadecyl 13-hydroxyoctadecanoate
CID 139650754
nonyl 8-[2-hydroxyethyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethyloctanoate
CID 176602861
8,14,14-trimethyl-15-oxo-15-(4-pentylnonoxy)pentadecanoic acid
CID 176756076
bis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate
CID 169321403
bis(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321401

Frequently Asked Questions

What is the IUPAC name of 1-O-nonyl 15-O-(4-pentylnonyl) 8-hydroxy-2,2-dimethylpentadecanedioate?
The IUPAC name of 1-O-nonyl 15-O-(4-pentylnonyl) 8-hydroxy-2,2-dimethylpentadecanedioate (CID 176756129) is 1-O-nonyl 15-O-(4-pentylnonyl) 8-hydroxy-2,2-dimethylpentadecanedioate.
What is the SMILES notation for 1-O-nonyl 15-O-(4-pentylnonyl) 8-hydroxy-2,2-dimethylpentadecanedioate?
The canonical SMILES for 1-O-nonyl 15-O-(4-pentylnonyl) 8-hydroxy-2,2-dimethylpentadecanedioate is CCCCCCCCCOC(=O)C(C)(C)CCCCCC(O)CCCCCCC(=O)OCCCC(CCCCC)CCCCC.
What is the InChIKey of 1-O-nonyl 15-O-(4-pentylnonyl) 8-hydroxy-2,2-dimethylpentadecanedioate?
The InChIKey is QEJWUTXJDABHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O5/c1-6-9-12-13-14-17-25-34-45-39(43)40(4,5)33-24-18-22-31-37(41)30-21-15-16-23-32-38(42)44-35-26-29-36(27-19-10-7-2)28-20-11-8-3/h36-37,41H,6-35H2,1-5H3.
What are the key properties of 1-O-nonyl 15-O-(4-pentylnonyl) 8-hydroxy-2,2-dimethylpentadecanedioate?
1-O-nonyl 15-O-(4-pentylnonyl) 8-hydroxy-2,2-dimethylpentadecanedioate has a molecular weight of 639.06 g/mol, XLogP of 12.06, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-nonyl 15-O-(4-pentylnonyl) 8-hydroxy-2,2-dimethylpentadecanedioate is sourced from PubChem (CID 176756129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).