[3-decyl-5-(hydroxymethyl)phenyl]methyl 4,4-dioctoxybutanoate

C38H68O5 — CID 174147219

IUPAC[3-decyl-5-(hydroxymethyl)phenyl]methyl 4,4-dioctoxybutanoate
SMILESCCCCCCCCCCc1cc(CO)cc(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)c1
InChIInChI=1S/C38H68O5/c1-4-7-10-13-16-17-18-21-24-34-29-35(32-39)31-36(30-34)33-43-37(40)25-26-38(41-27-22-19-14-11-8-5-2)42-28-23-20-15-12-9-6-3/h29-31,38-39H,4-28,32-33H2,1-3H3
InChIKeyPHKHZKNRNMYGCA-UHFFFAOYSA-N
MW604.96 g/mol
LogP10.77
Rot. Bonds31

About [3-decyl-5-(hydroxymethyl)phenyl]methyl 4,4-dioctoxybutanoate

[3-decyl-5-(hydroxymethyl)phenyl]methyl 4,4-dioctoxybutanoate (PubChem CID 174147219) has the molecular formula C38H68O5 and a molecular weight of 604.96 g/mol. Its IUPAC name is [3-decyl-5-(hydroxymethyl)phenyl]methyl 4,4-dioctoxybutanoate.

Molecular Properties

Compound Name[3-decyl-5-(hydroxymethyl)phenyl]methyl 4,4-dioctoxybutanoate
PubChem CID174147219
Molecular FormulaC38H68O5
Molecular Weight604.96 g/mol
Exact Mass604.51
IUPAC Name[3-decyl-5-(hydroxymethyl)phenyl]methyl 4,4-dioctoxybutanoate
SMILESCCCCCCCCCCc1cc(CO)cc(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)c1
InChIInChI=1S/C38H68O5/c1-4-7-10-13-16-17-18-21-24-34-29-35(32-39)31-36(30-34)33-43-37(40)25-26-38(41-27-22-19-14-11-8-5-2)42-28-23-20-15-12-9-6-3/h29-31,38-39H,4-28,32-33H2,1-3H3
InChIKeyPHKHZKNRNMYGCA-UHFFFAOYSA-N
XLogP10.77
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.96
LogP ≤ 510.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [3-decyl-5-(hydroxymethyl)phenyl]methyl 4,4-dioctoxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] 9-O-undecan-2-yl nonanedioate
CID 164591025
8-O-(2-butyloctyl) 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] octanedioate
CID 164591037
(3,5-dihexylphenyl)methyl 8-aminooctanoate
CID 169107640
[3-[3-(diethylamino)propoxycarbonyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591317
3-methylbutyl 4,4-di(nonoxy)butanoate
CID 170937742
[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591316
octyl 6,6-dioctoxyhexanoate
CID 118168748
12-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-pentyl dodecanedioate
CID 155246040
7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate
CID 167523726
1-O-decyl 9-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] nonanedioate;molecular hydrogen
CID 164591069
[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591066
[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591334

Frequently Asked Questions

What is the IUPAC name of [3-decyl-5-(hydroxymethyl)phenyl]methyl 4,4-dioctoxybutanoate?
The IUPAC name of [3-decyl-5-(hydroxymethyl)phenyl]methyl 4,4-dioctoxybutanoate (CID 174147219) is [3-decyl-5-(hydroxymethyl)phenyl]methyl 4,4-dioctoxybutanoate.
What is the SMILES notation for [3-decyl-5-(hydroxymethyl)phenyl]methyl 4,4-dioctoxybutanoate?
The canonical SMILES for [3-decyl-5-(hydroxymethyl)phenyl]methyl 4,4-dioctoxybutanoate is CCCCCCCCCCc1cc(CO)cc(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)c1.
What is the InChIKey of [3-decyl-5-(hydroxymethyl)phenyl]methyl 4,4-dioctoxybutanoate?
The InChIKey is PHKHZKNRNMYGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68O5/c1-4-7-10-13-16-17-18-21-24-34-29-35(32-39)31-36(30-34)33-43-37(40)25-26-38(41-27-22-19-14-11-8-5-2)42-28-23-20-15-12-9-6-3/h29-31,38-39H,4-28,32-33H2,1-3H3.
What are the key properties of [3-decyl-5-(hydroxymethyl)phenyl]methyl 4,4-dioctoxybutanoate?
[3-decyl-5-(hydroxymethyl)phenyl]methyl 4,4-dioctoxybutanoate has a molecular weight of 604.96 g/mol, XLogP of 10.77, 31 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-decyl-5-(hydroxymethyl)phenyl]methyl 4,4-dioctoxybutanoate is sourced from PubChem (CID 174147219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).