[(3S,4S)-3-chlorotetradec-1-en-4-yl] acetate

C16H29ClO2 — CID 11098209

IUPAC[(3S,4S)-3-chlorotetradec-1-en-4-yl] acetate
SMILESC=C[C@H](Cl)[C@H](CCCCCCCCCC)OC(C)=O
InChIInChI=1S/C16H29ClO2/c1-4-6-7-8-9-10-11-12-13-16(15(17)5-2)19-14(3)18/h5,15-16H,2,4,6-13H2,1,3H3/t15-,16-/m0/s1
InChIKeyMLJQYWCQNKPGNX-HOTGVXAUSA-N
MW288.86 g/mol
LogP5.24
Rot. Bonds12

About [(3S,4S)-3-chlorotetradec-1-en-4-yl] acetate

[(3S,4S)-3-chlorotetradec-1-en-4-yl] acetate (PubChem CID 11098209) has the molecular formula C16H29ClO2 and a molecular weight of 288.86 g/mol. Its IUPAC name is [(3S,4S)-3-chlorotetradec-1-en-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-3-chlorotetradec-1-en-4-yl] acetate
PubChem CID11098209
Molecular FormulaC16H29ClO2
Molecular Weight288.86 g/mol
Exact Mass288.19
IUPAC Name[(3S,4S)-3-chlorotetradec-1-en-4-yl] acetate
SMILESC=C[C@H](Cl)[C@H](CCCCCCCCCC)OC(C)=O
InChIInChI=1S/C16H29ClO2/c1-4-6-7-8-9-10-11-12-13-16(15(17)5-2)19-14(3)18/h5,15-16H,2,4,6-13H2,1,3H3/t15-,16-/m0/s1
InChIKeyMLJQYWCQNKPGNX-HOTGVXAUSA-N
XLogP5.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.86
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-chlorotetradec-1-en-4-yl] acetate?
The IUPAC name of [(3S,4S)-3-chlorotetradec-1-en-4-yl] acetate (CID 11098209) is [(3S,4S)-3-chlorotetradec-1-en-4-yl] acetate.
What is the SMILES notation for [(3S,4S)-3-chlorotetradec-1-en-4-yl] acetate?
The canonical SMILES for [(3S,4S)-3-chlorotetradec-1-en-4-yl] acetate is C=C[C@H](Cl)[C@H](CCCCCCCCCC)OC(C)=O.
What is the InChIKey of [(3S,4S)-3-chlorotetradec-1-en-4-yl] acetate?
The InChIKey is MLJQYWCQNKPGNX-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H29ClO2/c1-4-6-7-8-9-10-11-12-13-16(15(17)5-2)19-14(3)18/h5,15-16H,2,4,6-13H2,1,3H3/t15-,16-/m0/s1.
What are the key properties of [(3S,4S)-3-chlorotetradec-1-en-4-yl] acetate?
[(3S,4S)-3-chlorotetradec-1-en-4-yl] acetate has a molecular weight of 288.86 g/mol, XLogP of 5.24, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-chlorotetradec-1-en-4-yl] acetate is sourced from PubChem (CID 11098209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).