[(2S)-dodecan-2-yl] propanoate

C15H30O2 — CID 162853259

IUPAC[(2S)-dodecan-2-yl] propanoate
SMILESCCCCCCCCCC[C@H](C)OC(=O)CC
InChIInChI=1S/C15H30O2/c1-4-6-7-8-9-10-11-12-13-14(3)17-15(16)5-2/h14H,4-13H2,1-3H3/t14-/m0/s1
InChIKeyZZBXLJWPNPBMOB-AWEZNQCLSA-N
MW242.40 g/mol
LogP4.86
Rot. Bonds11

About [(2S)-dodecan-2-yl] propanoate

[(2S)-dodecan-2-yl] propanoate (PubChem CID 162853259) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is [(2S)-dodecan-2-yl] propanoate.

Molecular Properties

Compound Name[(2S)-dodecan-2-yl] propanoate
PubChem CID162853259
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Name[(2S)-dodecan-2-yl] propanoate
SMILESCCCCCCCCCC[C@H](C)OC(=O)CC
InChIInChI=1S/C15H30O2/c1-4-6-7-8-9-10-11-12-13-14(3)17-15(16)5-2/h14H,4-13H2,1-3H3/t14-/m0/s1
InChIKeyZZBXLJWPNPBMOB-AWEZNQCLSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.86
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

hexadecan-2-yl propanoate
CID 154494346
hexan-2-yl propanoate
CID 54289868
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
10-hydroxydecan-2-yl propanoate
CID 123501061
octatriacontan-2-yl dodecanoate
CID 174214599
dioctan-2-yl pentanedioate
CID 71404705
nonan-2-yl butanoate
CID 551252
heptadecan-2-yl tetradecanoate
CID 54293612
pentadecan-2-yl 2-bromoacetate
CID 536336
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306

Frequently Asked Questions

What is the IUPAC name of [(2S)-dodecan-2-yl] propanoate?
The IUPAC name of [(2S)-dodecan-2-yl] propanoate (CID 162853259) is [(2S)-dodecan-2-yl] propanoate.
What is the SMILES notation for [(2S)-dodecan-2-yl] propanoate?
The canonical SMILES for [(2S)-dodecan-2-yl] propanoate is CCCCCCCCCC[C@H](C)OC(=O)CC.
What is the InChIKey of [(2S)-dodecan-2-yl] propanoate?
The InChIKey is ZZBXLJWPNPBMOB-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H30O2/c1-4-6-7-8-9-10-11-12-13-14(3)17-15(16)5-2/h14H,4-13H2,1-3H3/t14-/m0/s1.
What are the key properties of [(2S)-dodecan-2-yl] propanoate?
[(2S)-dodecan-2-yl] propanoate has a molecular weight of 242.40 g/mol, XLogP of 4.86, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-dodecan-2-yl] propanoate is sourced from PubChem (CID 162853259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).