methyl 3,5-di(nonoxy)benzoate

C26H44O4 — CID 69305989

IUPACmethyl 3,5-di(nonoxy)benzoate
SMILESCCCCCCCCCOc1cc(OCCCCCCCCC)cc(C(=O)OC)c1
InChIInChI=1S/C26H44O4/c1-4-6-8-10-12-14-16-18-29-24-20-23(26(27)28-3)21-25(22-24)30-19-17-15-13-11-9-7-5-2/h20-22H,4-19H2,1-3H3
InChIKeyASUOUGYQSWBQMM-UHFFFAOYSA-N
MW420.63 g/mol
LogP7.73
Rot. Bonds19

About methyl 3,5-di(nonoxy)benzoate

methyl 3,5-di(nonoxy)benzoate (PubChem CID 69305989) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is methyl 3,5-di(nonoxy)benzoate.

Molecular Properties

Compound Namemethyl 3,5-di(nonoxy)benzoate
PubChem CID69305989
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Namemethyl 3,5-di(nonoxy)benzoate
SMILESCCCCCCCCCOc1cc(OCCCCCCCCC)cc(C(=O)OC)c1
InChIInChI=1S/C26H44O4/c1-4-6-8-10-12-14-16-18-29-24-20-23(26(27)28-3)21-25(22-24)30-19-17-15-13-11-9-7-5-2/h20-22H,4-19H2,1-3H3
InChIKeyASUOUGYQSWBQMM-UHFFFAOYSA-N
XLogP7.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3,5-di(nonoxy)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

methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
methyl 3-(2-hydroxyacetyl)-5-octadecoxybenzoate
CID 140623567
methyl 3-octoxybenzoate
CID 72706029
1-[3,5-di(pentadecoxy)phenyl]ethanone
CID 70379796
3,5-di(pentadecoxy)benzamide
CID 69275649
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate
CID 102270700
methyl 3-butoxy-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate
CID 67489475
methyl 3,5-bis(2-chloroethoxy)benzoate
CID 100923076
methyl 3,5-bis(2-fluoroethoxy)benzoate
CID 86609559
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
3-(2-methoxy-2-oxoethoxy)-5-octadecoxybenzoic acid
CID 19091781
methyl 3,5-bis[[3,5-bis[[3,4,5-tris[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate
CID 102509272

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-di(nonoxy)benzoate?
The IUPAC name of methyl 3,5-di(nonoxy)benzoate (CID 69305989) is methyl 3,5-di(nonoxy)benzoate.
What is the SMILES notation for methyl 3,5-di(nonoxy)benzoate?
The canonical SMILES for methyl 3,5-di(nonoxy)benzoate is CCCCCCCCCOc1cc(OCCCCCCCCC)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3,5-di(nonoxy)benzoate?
The InChIKey is ASUOUGYQSWBQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O4/c1-4-6-8-10-12-14-16-18-29-24-20-23(26(27)28-3)21-25(22-24)30-19-17-15-13-11-9-7-5-2/h20-22H,4-19H2,1-3H3.
What are the key properties of methyl 3,5-di(nonoxy)benzoate?
methyl 3,5-di(nonoxy)benzoate has a molecular weight of 420.63 g/mol, XLogP of 7.73, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-di(nonoxy)benzoate is sourced from PubChem (CID 69305989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).