2-methylnonyl 9-phenylnonanoate

C25H42O2 — CID 153439717

IUPAC2-methylnonyl 9-phenylnonanoate
SMILESCCCCCCCC(C)COC(=O)CCCCCCCCc1ccccc1
InChIInChI=1S/C25H42O2/c1-3-4-5-8-12-17-23(2)22-27-25(26)21-16-10-7-6-9-13-18-24-19-14-11-15-20-24/h11,14-15,19-20,23H,3-10,12-13,16-18,21-22H2,1-2H3
InChIKeyWOQHBSVVPOCBCH-UHFFFAOYSA-N
MW374.61 g/mol
LogP7.50
Rot. Bonds17

About 2-methylnonyl 9-phenylnonanoate

2-methylnonyl 9-phenylnonanoate (PubChem CID 153439717) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is 2-methylnonyl 9-phenylnonanoate.

Molecular Properties

Compound Name2-methylnonyl 9-phenylnonanoate
PubChem CID153439717
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Name2-methylnonyl 9-phenylnonanoate
SMILESCCCCCCCC(C)COC(=O)CCCCCCCCc1ccccc1
InChIInChI=1S/C25H42O2/c1-3-4-5-8-12-17-23(2)22-27-25(26)21-16-10-7-6-9-13-18-24-19-14-11-15-20-24/h11,14-15,19-20,23H,3-10,12-13,16-18,21-22H2,1-2H3
InChIKeyWOQHBSVVPOCBCH-UHFFFAOYSA-N
XLogP7.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methylnonyl 9-phenylnonanoate 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-octyldecyl 4-phenylbutanoate
CID 129279236
2-decyldodecyl 4-phenylbutanoate
CID 129279275
2-methylundecyl undecanoate
CID 71429255
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate
CID 90870563
(2-heptyl-9-methyldecyl) 3-phenylpropanoate
CID 130176670
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
bis(2-methylnonyl) butanedioate
CID 87342717
4-O-decan-2-yl 1-O-(2-phenylethyl) butanedioate
CID 91703220
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499

Frequently Asked Questions

What is the IUPAC name of 2-methylnonyl 9-phenylnonanoate?
The IUPAC name of 2-methylnonyl 9-phenylnonanoate (CID 153439717) is 2-methylnonyl 9-phenylnonanoate.
What is the SMILES notation for 2-methylnonyl 9-phenylnonanoate?
The canonical SMILES for 2-methylnonyl 9-phenylnonanoate is CCCCCCCC(C)COC(=O)CCCCCCCCc1ccccc1.
What is the InChIKey of 2-methylnonyl 9-phenylnonanoate?
The InChIKey is WOQHBSVVPOCBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O2/c1-3-4-5-8-12-17-23(2)22-27-25(26)21-16-10-7-6-9-13-18-24-19-14-11-15-20-24/h11,14-15,19-20,23H,3-10,12-13,16-18,21-22H2,1-2H3.
What are the key properties of 2-methylnonyl 9-phenylnonanoate?
2-methylnonyl 9-phenylnonanoate has a molecular weight of 374.61 g/mol, XLogP of 7.50, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylnonyl 9-phenylnonanoate is sourced from PubChem (CID 153439717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).