2-decyltetradecyl 2-(4-methylphenyl)acetate

C33H58O2 — CID 129279313

IUPAC2-decyltetradecyl 2-(4-methylphenyl)acetate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)Cc1ccc(C)cc1
InChIInChI=1S/C33H58O2/c1-4-6-8-10-12-14-15-17-19-21-23-32(22-20-18-16-13-11-9-7-5-2)29-35-33(34)28-31-26-24-30(3)25-27-31/h24-27,32H,4-23,28-29H2,1-3H3
InChIKeyCZTXRSVQESVSJO-UHFFFAOYSA-N
MW486.83 g/mol
LogP10.54
Rot. Bonds24

About 2-decyltetradecyl 2-(4-methylphenyl)acetate

2-decyltetradecyl 2-(4-methylphenyl)acetate (PubChem CID 129279313) has the molecular formula C33H58O2 and a molecular weight of 486.83 g/mol. Its IUPAC name is 2-decyltetradecyl 2-(4-methylphenyl)acetate.

Molecular Properties

Compound Name2-decyltetradecyl 2-(4-methylphenyl)acetate
PubChem CID129279313
Molecular FormulaC33H58O2
Molecular Weight486.83 g/mol
Exact Mass486.44
IUPAC Name2-decyltetradecyl 2-(4-methylphenyl)acetate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)Cc1ccc(C)cc1
InChIInChI=1S/C33H58O2/c1-4-6-8-10-12-14-15-17-19-21-23-32(22-20-18-16-13-11-9-7-5-2)29-35-33(34)28-31-26-24-30(3)25-27-31/h24-27,32H,4-23,28-29H2,1-3H3
InChIKeyCZTXRSVQESVSJO-UHFFFAOYSA-N
XLogP10.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.83
LogP ≤ 510.54
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-decyldodecyl 2-(2,3-dimethylphenyl)acetate
CID 140794888
2-decyltetradecyl propanoate
CID 160958817
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
2-butylnonyl 5-methylfuran-2-carboxylate
CID 169048234
2-octyldecyl 4-phenylbutanoate
CID 129279236

Frequently Asked Questions

What is the IUPAC name of 2-decyltetradecyl 2-(4-methylphenyl)acetate?
The IUPAC name of 2-decyltetradecyl 2-(4-methylphenyl)acetate (CID 129279313) is 2-decyltetradecyl 2-(4-methylphenyl)acetate.
What is the SMILES notation for 2-decyltetradecyl 2-(4-methylphenyl)acetate?
The canonical SMILES for 2-decyltetradecyl 2-(4-methylphenyl)acetate is CCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)Cc1ccc(C)cc1.
What is the InChIKey of 2-decyltetradecyl 2-(4-methylphenyl)acetate?
The InChIKey is CZTXRSVQESVSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O2/c1-4-6-8-10-12-14-15-17-19-21-23-32(22-20-18-16-13-11-9-7-5-2)29-35-33(34)28-31-26-24-30(3)25-27-31/h24-27,32H,4-23,28-29H2,1-3H3.
What are the key properties of 2-decyltetradecyl 2-(4-methylphenyl)acetate?
2-decyltetradecyl 2-(4-methylphenyl)acetate has a molecular weight of 486.83 g/mol, XLogP of 10.54, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyltetradecyl 2-(4-methylphenyl)acetate is sourced from PubChem (CID 129279313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).