(4-methoxy-2-nonanoyloxyphenyl) nonanoate

C25H40O5 — CID 140675759

IUPAC(4-methoxy-2-nonanoyloxyphenyl) nonanoate
SMILESCCCCCCCCC(=O)Oc1ccc(OC)cc1OC(=O)CCCCCCCC
InChIInChI=1S/C25H40O5/c1-4-6-8-10-12-14-16-24(26)29-22-19-18-21(28-3)20-23(22)30-25(27)17-15-13-11-9-7-5-2/h18-20H,4-17H2,1-3H3
InChIKeyOWUDOIFUWJDNSU-UHFFFAOYSA-N
MW420.59 g/mol
LogP7.01
Rot. Bonds17

About (4-methoxy-2-nonanoyloxyphenyl) nonanoate

(4-methoxy-2-nonanoyloxyphenyl) nonanoate (PubChem CID 140675759) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is (4-methoxy-2-nonanoyloxyphenyl) nonanoate.

Molecular Properties

Compound Name(4-methoxy-2-nonanoyloxyphenyl) nonanoate
PubChem CID140675759
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name(4-methoxy-2-nonanoyloxyphenyl) nonanoate
SMILESCCCCCCCCC(=O)Oc1ccc(OC)cc1OC(=O)CCCCCCCC
InChIInChI=1S/C25H40O5/c1-4-6-8-10-12-14-16-24(26)29-22-19-18-21(28-3)20-23(22)30-25(27)17-15-13-11-9-7-5-2/h18-20H,4-17H2,1-3H3
InChIKeyOWUDOIFUWJDNSU-UHFFFAOYSA-N
XLogP7.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-methoxy-2-nonanoyloxyphenyl) nonanoate 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

(2,4-dimethoxyphenyl) pentanoate
CID 91361677
(2-heptanoyloxy-4-heptoxyphenyl) heptanoate
CID 90024653
(2-decanoyloxy-4-nonoxyphenyl) decanoate
CID 140675613
(2-decanoyloxy-4-decoxyphenyl) decanoate
CID 140675721
(4-butoxy-2-hexanoyloxyphenyl) hexanoate
CID 90031614
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
(4-iodo-2-nonanoyloxyphenyl) nonanoate
CID 140675688
(4-ethyl-2-nonanoyloxyphenyl) nonanoate
CID 140675670
(4-fluoro-2-nonanoyloxyphenyl) nonanoate
CID 142724563
(4-bromo-2-heptanoyloxyphenyl) heptanoate
CID 90031668
(2-methoxyphenyl) dodecanoate
CID 139927041
(2-methoxyphenyl) octanoate
CID 68908014

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nonanoyloxyphenyl) nonanoate?
The IUPAC name of (4-methoxy-2-nonanoyloxyphenyl) nonanoate (CID 140675759) is (4-methoxy-2-nonanoyloxyphenyl) nonanoate.
What is the SMILES notation for (4-methoxy-2-nonanoyloxyphenyl) nonanoate?
The canonical SMILES for (4-methoxy-2-nonanoyloxyphenyl) nonanoate is CCCCCCCCC(=O)Oc1ccc(OC)cc1OC(=O)CCCCCCCC.
What is the InChIKey of (4-methoxy-2-nonanoyloxyphenyl) nonanoate?
The InChIKey is OWUDOIFUWJDNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O5/c1-4-6-8-10-12-14-16-24(26)29-22-19-18-21(28-3)20-23(22)30-25(27)17-15-13-11-9-7-5-2/h18-20H,4-17H2,1-3H3.
What are the key properties of (4-methoxy-2-nonanoyloxyphenyl) nonanoate?
(4-methoxy-2-nonanoyloxyphenyl) nonanoate has a molecular weight of 420.59 g/mol, XLogP of 7.01, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nonanoyloxyphenyl) nonanoate is sourced from PubChem (CID 140675759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).