2-decyldodecyl 2-phenylacetate

C30H52O2 — CID 129279320

IUPAC2-decyldodecyl 2-phenylacetate
SMILESCCCCCCCCCCC(CCCCCCCCCC)COC(=O)Cc1ccccc1
InChIInChI=1S/C30H52O2/c1-3-5-7-9-11-13-15-18-24-29(25-19-16-14-12-10-8-6-4-2)27-32-30(31)26-28-22-20-17-21-23-28/h17,20-23,29H,3-16,18-19,24-27H2,1-2H3
InChIKeyRSMBMQZCIDOUGZ-UHFFFAOYSA-N
MW444.74 g/mol
LogP9.45
Rot. Bonds22

About 2-decyldodecyl 2-phenylacetate

2-decyldodecyl 2-phenylacetate (PubChem CID 129279320) has the molecular formula C30H52O2 and a molecular weight of 444.74 g/mol. Its IUPAC name is 2-decyldodecyl 2-phenylacetate.

Molecular Properties

Compound Name2-decyldodecyl 2-phenylacetate
PubChem CID129279320
Molecular FormulaC30H52O2
Molecular Weight444.74 g/mol
Exact Mass444.40
IUPAC Name2-decyldodecyl 2-phenylacetate
SMILESCCCCCCCCCCC(CCCCCCCCCC)COC(=O)Cc1ccccc1
InChIInChI=1S/C30H52O2/c1-3-5-7-9-11-13-15-18-24-29(25-19-16-14-12-10-8-6-4-2)27-32-30(31)26-28-22-20-17-21-23-28/h17,20-23,29H,3-16,18-19,24-27H2,1-2H3
InChIKeyRSMBMQZCIDOUGZ-UHFFFAOYSA-N
XLogP9.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.74
LogP ≤ 59.45
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-decyltetradecyl 2-(4-methylphenyl)acetate
CID 129279313
2-octyldecyl 4-phenylbutanoate
CID 129279236
2-decyldodecyl 4-phenylbutanoate
CID 129279275
(2-heptyl-9-methyldecyl) 3-phenylpropanoate
CID 130176670
2-decyldodecyl 2-(2,3-dimethylphenyl)acetate
CID 140794888
2-decyltetradecyl 2,2-dimethyl-3-phenylpropanoate
CID 129279392
octyl 2-phenylacetate;oxophosphanium
CID 160645862
[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
CID 118165534
2-decyltetradecyl propanoate
CID 160958817
2-hexyldecyl 2-ethylbenzoate
CID 139434549
[2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate
CID 170035324

Frequently Asked Questions

What is the IUPAC name of 2-decyldodecyl 2-phenylacetate?
The IUPAC name of 2-decyldodecyl 2-phenylacetate (CID 129279320) is 2-decyldodecyl 2-phenylacetate.
What is the SMILES notation for 2-decyldodecyl 2-phenylacetate?
The canonical SMILES for 2-decyldodecyl 2-phenylacetate is CCCCCCCCCCC(CCCCCCCCCC)COC(=O)Cc1ccccc1.
What is the InChIKey of 2-decyldodecyl 2-phenylacetate?
The InChIKey is RSMBMQZCIDOUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O2/c1-3-5-7-9-11-13-15-18-24-29(25-19-16-14-12-10-8-6-4-2)27-32-30(31)26-28-22-20-17-21-23-28/h17,20-23,29H,3-16,18-19,24-27H2,1-2H3.
What are the key properties of 2-decyldodecyl 2-phenylacetate?
2-decyldodecyl 2-phenylacetate has a molecular weight of 444.74 g/mol, XLogP of 9.45, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyldodecyl 2-phenylacetate is sourced from PubChem (CID 129279320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).