tetradecan-4-yl 3-phenylpropanoate

C23H38O2 — CID 591386

IUPACtetradecan-4-yl 3-phenylpropanoate
SMILESCCCCCCCCCCC(CCC)OC(=O)CCc1ccccc1
InChIInChI=1S/C23H38O2/c1-3-5-6-7-8-9-10-14-18-22(15-4-2)25-23(24)20-19-21-16-12-11-13-17-21/h11-13,16-17,22H,3-10,14-15,18-20H2,1-2H3
InChIKeyIDVLKBWBUZNIHJ-UHFFFAOYSA-N
MW346.56 g/mol
LogP6.86
Rot. Bonds15

About tetradecan-4-yl 3-phenylpropanoate

tetradecan-4-yl 3-phenylpropanoate (PubChem CID 591386) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is tetradecan-4-yl 3-phenylpropanoate.

Molecular Properties

Compound Nametetradecan-4-yl 3-phenylpropanoate
PubChem CID591386
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Nametetradecan-4-yl 3-phenylpropanoate
SMILESCCCCCCCCCCC(CCC)OC(=O)CCc1ccccc1
InChIInChI=1S/C23H38O2/c1-3-5-6-7-8-9-10-14-18-22(15-4-2)25-23(24)20-19-21-16-12-11-13-17-21/h11-13,16-17,22H,3-10,14-15,18-20H2,1-2H3
InChIKeyIDVLKBWBUZNIHJ-UHFFFAOYSA-N
XLogP6.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 56.86
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

1-phenylpentadecan-7-yl hydrogen carbonate
CID 67178943
13-phenyltridecan-6-yl hydrogen carbonate
CID 67181193
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
1-phenylnonan-4-yl hydrogen carbonate
CID 67178650
[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate
CID 90870563
decan-4-yl benzoate
CID 13141769
4-[(4S)-1-(benzylamino)-1-oxodecan-4-yl]oxy-4-oxobutanoic acid
CID 10691000
21-tetracosanoyloxytetracosanoic acid
CID 133051713
14-tetradecanoyloxyheptadecanoic acid
CID 133048406
13-tetracosanoyloxyhexadecanoic acid
CID 133051623
14-heptadecanoyloxyheptadecanoic acid
CID 133049107
11-tetradecanoyloxytetradecanoic acid
CID 133048364

Frequently Asked Questions

What is the IUPAC name of tetradecan-4-yl 3-phenylpropanoate?
The IUPAC name of tetradecan-4-yl 3-phenylpropanoate (CID 591386) is tetradecan-4-yl 3-phenylpropanoate.
What is the SMILES notation for tetradecan-4-yl 3-phenylpropanoate?
The canonical SMILES for tetradecan-4-yl 3-phenylpropanoate is CCCCCCCCCCC(CCC)OC(=O)CCc1ccccc1.
What is the InChIKey of tetradecan-4-yl 3-phenylpropanoate?
The InChIKey is IDVLKBWBUZNIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2/c1-3-5-6-7-8-9-10-14-18-22(15-4-2)25-23(24)20-19-21-16-12-11-13-17-21/h11-13,16-17,22H,3-10,14-15,18-20H2,1-2H3.
What are the key properties of tetradecan-4-yl 3-phenylpropanoate?
tetradecan-4-yl 3-phenylpropanoate has a molecular weight of 346.56 g/mol, XLogP of 6.86, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecan-4-yl 3-phenylpropanoate is sourced from PubChem (CID 591386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).