2-hydroxypentadec-8-en-6-yl 2-(2-hydroxypentadec-8-en-6-yloxy)benzoate

C37H62O5 — CID 90963435

IUPAC2-hydroxypentadec-8-en-6-yl 2-(2-hydroxypentadec-8-en-6-yloxy)benzoate
SMILESCCCCCCC=CCC(CCCC(C)O)OC(=O)c1ccccc1OC(CC=CCCCCCC)CCCC(C)O
InChIInChI=1S/C37H62O5/c1-5-7-9-11-13-15-17-25-33(27-21-23-31(3)38)41-36-30-20-19-29-35(36)37(40)42-34(28-22-24-32(4)39)26-18-16-14-12-10-8-6-2/h15-20,29-34,38-39H,5-14,21-28H2,1-4H3
InChIKeyNVFHJAMYQFXLTC-UHFFFAOYSA-N
MW586.90 g/mol
LogP9.90
Rot. Bonds26

About 2-hydroxypentadec-8-en-6-yl 2-(2-hydroxypentadec-8-en-6-yloxy)benzoate

2-hydroxypentadec-8-en-6-yl 2-(2-hydroxypentadec-8-en-6-yloxy)benzoate (PubChem CID 90963435) has the molecular formula C37H62O5 and a molecular weight of 586.90 g/mol. Its IUPAC name is 2-hydroxypentadec-8-en-6-yl 2-(2-hydroxypentadec-8-en-6-yloxy)benzoate.

Molecular Properties

Compound Name2-hydroxypentadec-8-en-6-yl 2-(2-hydroxypentadec-8-en-6-yloxy)benzoate
PubChem CID90963435
Molecular FormulaC37H62O5
Molecular Weight586.90 g/mol
Exact Mass586.46
IUPAC Name2-hydroxypentadec-8-en-6-yl 2-(2-hydroxypentadec-8-en-6-yloxy)benzoate
SMILESCCCCCCC=CCC(CCCC(C)O)OC(=O)c1ccccc1OC(CC=CCCCCCC)CCCC(C)O
InChIInChI=1S/C37H62O5/c1-5-7-9-11-13-15-17-25-33(27-21-23-31(3)38)41-36-30-20-19-29-35(36)37(40)42-34(28-22-24-32(4)39)26-18-16-14-12-10-8-6-2/h15-20,29-34,38-39H,5-14,21-28H2,1-4H3
InChIKeyNVFHJAMYQFXLTC-UHFFFAOYSA-N
XLogP9.90
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.90
LogP ≤ 59.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-hydroxypentadec-8-en-6-yl 2-(2-hydroxypentadec-8-en-6-yloxy)benzoate 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

(Z)-12-(2-methoxyphenoxy)octadec-9-enoic acid
CID 170156922
2-[(Z)-12-acetyloxyoctadec-9-enoyl]oxybenzoic acid;[(Z)-18-(2-methylphenoxy)-18-oxooctadec-9-en-7-yl] 2-[(Z)-12-hydroxyoctadec-9-enoyl]oxybenzoate
CID 158493848
ethane;[(Z)-octadec-9-en-7-yl] 2-phenylacetate
CID 142469277
pentadecan-5-yl 2-methoxybenzoate
CID 531554
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
tetradecan-4-yl 2-methoxybenzoate
CID 531550
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
2-tetradecan-5-yloxybenzoic acid
CID 54162173
3-phenylnonan-5-yl 2-(3-phenylnonan-5-yloxy)benzoate
CID 57324037
pentadecan-6-yl 2-chlorobenzoate
CID 531611

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypentadec-8-en-6-yl 2-(2-hydroxypentadec-8-en-6-yloxy)benzoate?
The IUPAC name of 2-hydroxypentadec-8-en-6-yl 2-(2-hydroxypentadec-8-en-6-yloxy)benzoate (CID 90963435) is 2-hydroxypentadec-8-en-6-yl 2-(2-hydroxypentadec-8-en-6-yloxy)benzoate.
What is the SMILES notation for 2-hydroxypentadec-8-en-6-yl 2-(2-hydroxypentadec-8-en-6-yloxy)benzoate?
The canonical SMILES for 2-hydroxypentadec-8-en-6-yl 2-(2-hydroxypentadec-8-en-6-yloxy)benzoate is CCCCCCC=CCC(CCCC(C)O)OC(=O)c1ccccc1OC(CC=CCCCCCC)CCCC(C)O.
What is the InChIKey of 2-hydroxypentadec-8-en-6-yl 2-(2-hydroxypentadec-8-en-6-yloxy)benzoate?
The InChIKey is NVFHJAMYQFXLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H62O5/c1-5-7-9-11-13-15-17-25-33(27-21-23-31(3)38)41-36-30-20-19-29-35(36)37(40)42-34(28-22-24-32(4)39)26-18-16-14-12-10-8-6-2/h15-20,29-34,38-39H,5-14,21-28H2,1-4H3.
What are the key properties of 2-hydroxypentadec-8-en-6-yl 2-(2-hydroxypentadec-8-en-6-yloxy)benzoate?
2-hydroxypentadec-8-en-6-yl 2-(2-hydroxypentadec-8-en-6-yloxy)benzoate has a molecular weight of 586.90 g/mol, XLogP of 9.90, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypentadec-8-en-6-yl 2-(2-hydroxypentadec-8-en-6-yloxy)benzoate is sourced from PubChem (CID 90963435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).