2-decyltetradecyl 2,2-dimethyl-3-phenylpropanoate

C35H62O2 — CID 129279392

IUPAC2-decyltetradecyl 2,2-dimethyl-3-phenylpropanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)C(C)(C)Cc1ccccc1
InChIInChI=1S/C35H62O2/c1-5-7-9-11-13-15-16-18-20-23-29-33(28-22-19-17-14-12-10-8-6-2)31-37-34(36)35(3,4)30-32-26-24-21-25-27-32/h21,24-27,33H,5-20,22-23,28-31H2,1-4H3
InChIKeyIIKXFGHMVZZZSF-UHFFFAOYSA-N
MW514.88 g/mol
LogP11.26
Rot. Bonds25

About 2-decyltetradecyl 2,2-dimethyl-3-phenylpropanoate

2-decyltetradecyl 2,2-dimethyl-3-phenylpropanoate (PubChem CID 129279392) has the molecular formula C35H62O2 and a molecular weight of 514.88 g/mol. Its IUPAC name is 2-decyltetradecyl 2,2-dimethyl-3-phenylpropanoate.

Molecular Properties

Compound Name2-decyltetradecyl 2,2-dimethyl-3-phenylpropanoate
PubChem CID129279392
Molecular FormulaC35H62O2
Molecular Weight514.88 g/mol
Exact Mass514.47
IUPAC Name2-decyltetradecyl 2,2-dimethyl-3-phenylpropanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)C(C)(C)Cc1ccccc1
InChIInChI=1S/C35H62O2/c1-5-7-9-11-13-15-16-18-20-23-29-33(28-22-19-17-14-12-10-8-6-2)31-37-34(36)35(3,4)30-32-26-24-21-25-27-32/h21,24-27,33H,5-20,22-23,28-31H2,1-4H3
InChIKeyIIKXFGHMVZZZSF-UHFFFAOYSA-N
XLogP11.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.88
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-decyltetradecyl 2,2-dimethyl-3-phenylpropanoate 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-heptylundecyl 2-phenylacetate
CID 129279288
2-decyldodecyl 2-phenylacetate
CID 129279320
2-octyldecyl 4-phenylbutanoate
CID 129279236
2-decyldodecyl 4-phenylbutanoate
CID 129279275
bis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate
CID 169321403
(2-heptyl-9-methyldecyl) 3-phenylpropanoate
CID 130176670
2-octyldecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 168741355
2-decyldodecyl 2-methoxy-2-phenylacetate
CID 129279281
benzyl 2-decyldodecanoate
CID 129279401
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
2-octyldodecyl hydrogen carbonate
CID 89413986
2-butylhexyl (2S)-2-amino-3-phenylpropanoate
CID 168741715

Frequently Asked Questions

What is the IUPAC name of 2-decyltetradecyl 2,2-dimethyl-3-phenylpropanoate?
The IUPAC name of 2-decyltetradecyl 2,2-dimethyl-3-phenylpropanoate (CID 129279392) is 2-decyltetradecyl 2,2-dimethyl-3-phenylpropanoate.
What is the SMILES notation for 2-decyltetradecyl 2,2-dimethyl-3-phenylpropanoate?
The canonical SMILES for 2-decyltetradecyl 2,2-dimethyl-3-phenylpropanoate is CCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)C(C)(C)Cc1ccccc1.
What is the InChIKey of 2-decyltetradecyl 2,2-dimethyl-3-phenylpropanoate?
The InChIKey is IIKXFGHMVZZZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O2/c1-5-7-9-11-13-15-16-18-20-23-29-33(28-22-19-17-14-12-10-8-6-2)31-37-34(36)35(3,4)30-32-26-24-21-25-27-32/h21,24-27,33H,5-20,22-23,28-31H2,1-4H3.
What are the key properties of 2-decyltetradecyl 2,2-dimethyl-3-phenylpropanoate?
2-decyltetradecyl 2,2-dimethyl-3-phenylpropanoate has a molecular weight of 514.88 g/mol, XLogP of 11.26, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyltetradecyl 2,2-dimethyl-3-phenylpropanoate is sourced from PubChem (CID 129279392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).