2-methylundecan-2-yl 2-phenylacetate

C20H32O2 — CID 139889073

IUPAC2-methylundecan-2-yl 2-phenylacetate
SMILESCCCCCCCCCC(C)(C)OC(=O)Cc1ccccc1
InChIInChI=1S/C20H32O2/c1-4-5-6-7-8-9-13-16-20(2,3)22-19(21)17-18-14-11-10-12-15-18/h10-12,14-15H,4-9,13,16-17H2,1-3H3
InChIKeyRAHHDPNIUKAZLK-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.69
Rot. Bonds11

About 2-methylundecan-2-yl 2-phenylacetate

2-methylundecan-2-yl 2-phenylacetate (PubChem CID 139889073) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 2-methylundecan-2-yl 2-phenylacetate.

Molecular Properties

Compound Name2-methylundecan-2-yl 2-phenylacetate
PubChem CID139889073
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name2-methylundecan-2-yl 2-phenylacetate
SMILESCCCCCCCCCC(C)(C)OC(=O)Cc1ccccc1
InChIInChI=1S/C20H32O2/c1-4-5-6-7-8-9-13-16-20(2,3)22-19(21)17-18-14-11-10-12-15-18/h10-12,14-15H,4-9,13,16-17H2,1-3H3
InChIKeyRAHHDPNIUKAZLK-UHFFFAOYSA-N
XLogP5.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethylheptan-2-yl 2-phenylacetate
CID 154628411
octyl 2-phenylacetate;oxophosphanium
CID 160645862
2-methyloctan-2-yl 2-bromoacetate
CID 166542416
(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methyldecan-2-yl) 2-phenylacetate
CID 101159209
[(E)-2-methylundec-1-enyl] 2-phenylacetate
CID 70223383
2-methyloctan-2-yl 3-hydroxypropanoate
CID 134395948
3-benzyl-3-decyltridecan-2-one
CID 21201320
(2-methyl-5-phenylpentan-2-yl) hydrogen carbonate
CID 150202343
2-decyldodecyl 2-phenylacetate
CID 129279320
2-heptylundecyl 2-phenylacetate
CID 129279288
tris(2-phenylacetyl) ethane-1,1,1-tricarboxylate
CID 173141327
1-phenylheptadecan-2-one
CID 12920609

Frequently Asked Questions

What is the IUPAC name of 2-methylundecan-2-yl 2-phenylacetate?
The IUPAC name of 2-methylundecan-2-yl 2-phenylacetate (CID 139889073) is 2-methylundecan-2-yl 2-phenylacetate.
What is the SMILES notation for 2-methylundecan-2-yl 2-phenylacetate?
The canonical SMILES for 2-methylundecan-2-yl 2-phenylacetate is CCCCCCCCCC(C)(C)OC(=O)Cc1ccccc1.
What is the InChIKey of 2-methylundecan-2-yl 2-phenylacetate?
The InChIKey is RAHHDPNIUKAZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-4-5-6-7-8-9-13-16-20(2,3)22-19(21)17-18-14-11-10-12-15-18/h10-12,14-15H,4-9,13,16-17H2,1-3H3.
What are the key properties of 2-methylundecan-2-yl 2-phenylacetate?
2-methylundecan-2-yl 2-phenylacetate has a molecular weight of 304.47 g/mol, XLogP of 5.69, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylundecan-2-yl 2-phenylacetate is sourced from PubChem (CID 139889073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).