2-decyldodecyl 2-(2,3-dimethylphenyl)acetate

C32H56O2 — CID 140794888

IUPAC2-decyldodecyl 2-(2,3-dimethylphenyl)acetate
SMILESCCCCCCCCCCC(CCCCCCCCCC)COC(=O)Cc1cccc(C)c1C
InChIInChI=1S/C32H56O2/c1-5-7-9-11-13-15-17-19-23-30(24-20-18-16-14-12-10-8-6-2)27-34-32(33)26-31-25-21-22-28(3)29(31)4/h21-22,25,30H,5-20,23-24,26-27H2,1-4H3
InChIKeyUGOMLSRNQWNJKX-UHFFFAOYSA-N
MW472.80 g/mol
LogP10.07
Rot. Bonds22

About 2-decyldodecyl 2-(2,3-dimethylphenyl)acetate

2-decyldodecyl 2-(2,3-dimethylphenyl)acetate (PubChem CID 140794888) has the molecular formula C32H56O2 and a molecular weight of 472.80 g/mol. Its IUPAC name is 2-decyldodecyl 2-(2,3-dimethylphenyl)acetate.

Molecular Properties

Compound Name2-decyldodecyl 2-(2,3-dimethylphenyl)acetate
PubChem CID140794888
Molecular FormulaC32H56O2
Molecular Weight472.80 g/mol
Exact Mass472.43
IUPAC Name2-decyldodecyl 2-(2,3-dimethylphenyl)acetate
SMILESCCCCCCCCCCC(CCCCCCCCCC)COC(=O)Cc1cccc(C)c1C
InChIInChI=1S/C32H56O2/c1-5-7-9-11-13-15-17-19-23-30(24-20-18-16-14-12-10-8-6-2)27-34-32(33)26-31-25-21-22-28(3)29(31)4/h21-22,25,30H,5-20,23-24,26-27H2,1-4H3
InChIKeyUGOMLSRNQWNJKX-UHFFFAOYSA-N
XLogP10.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.80
LogP ≤ 510.07
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-heptylundecyl 2-phenylacetate
CID 129279288
2-decyldodecyl 2-phenylacetate
CID 129279320
2-decyltetradecyl 2-(4-methylphenyl)acetate
CID 129279313
2-heptylundecyl 2-(2-methylphenyl)propanoate
CID 140794907
2-decyltetradecyl propanoate
CID 160958817
2-hexyldecyl 2-ethylbenzoate
CID 139434549
2-octyldodecyl docosanoate
CID 22623513
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldecyl 4-phenylbutanoate
CID 129279236

Frequently Asked Questions

What is the IUPAC name of 2-decyldodecyl 2-(2,3-dimethylphenyl)acetate?
The IUPAC name of 2-decyldodecyl 2-(2,3-dimethylphenyl)acetate (CID 140794888) is 2-decyldodecyl 2-(2,3-dimethylphenyl)acetate.
What is the SMILES notation for 2-decyldodecyl 2-(2,3-dimethylphenyl)acetate?
The canonical SMILES for 2-decyldodecyl 2-(2,3-dimethylphenyl)acetate is CCCCCCCCCCC(CCCCCCCCCC)COC(=O)Cc1cccc(C)c1C.
What is the InChIKey of 2-decyldodecyl 2-(2,3-dimethylphenyl)acetate?
The InChIKey is UGOMLSRNQWNJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O2/c1-5-7-9-11-13-15-17-19-23-30(24-20-18-16-14-12-10-8-6-2)27-34-32(33)26-31-25-21-22-28(3)29(31)4/h21-22,25,30H,5-20,23-24,26-27H2,1-4H3.
What are the key properties of 2-decyldodecyl 2-(2,3-dimethylphenyl)acetate?
2-decyldodecyl 2-(2,3-dimethylphenyl)acetate has a molecular weight of 472.80 g/mol, XLogP of 10.07, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyldodecyl 2-(2,3-dimethylphenyl)acetate is sourced from PubChem (CID 140794888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).