[(3S)-14-oxotetradec-1-en-3-yl] acetate

C16H28O3 — CID 102173042

IUPAC[(3S)-14-oxotetradec-1-en-3-yl] acetate
SMILESC=C[C@H](CCCCCCCCCCC=O)OC(C)=O
InChIInChI=1S/C16H28O3/c1-3-16(19-15(2)18)13-11-9-7-5-4-6-8-10-12-14-17/h3,14,16H,1,4-13H2,2H3/t16-/m1/s1
InChIKeyHATMBPGLSFKMBZ-MRXNPFEDSA-N
MW268.40 g/mol
LogP4.20
Rot. Bonds13

About [(3S)-14-oxotetradec-1-en-3-yl] acetate

[(3S)-14-oxotetradec-1-en-3-yl] acetate (PubChem CID 102173042) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is [(3S)-14-oxotetradec-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-14-oxotetradec-1-en-3-yl] acetate
PubChem CID102173042
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name[(3S)-14-oxotetradec-1-en-3-yl] acetate
SMILESC=C[C@H](CCCCCCCCCCC=O)OC(C)=O
InChIInChI=1S/C16H28O3/c1-3-16(19-15(2)18)13-11-9-7-5-4-6-8-10-12-14-17/h3,14,16H,1,4-13H2,2H3/t16-/m1/s1
InChIKeyHATMBPGLSFKMBZ-MRXNPFEDSA-N
XLogP4.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-oxohept-1-en-3-yl acetate
CID 11052076
[(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate
CID 92532320
undec-1-en-3-yl acetate
CID 3023472
6-iodohex-1-en-3-yl acetate
CID 10858470
[(2R)-12-oxododecan-2-yl] acetate
CID 102367359
[(2S)-8-oxooctan-2-yl] acetate
CID 72946999
[11-(methoxyamino)-11-oxoundec-1-en-3-yl] acetate
CID 134963865
3-acetyloxypent-4-enyl acetate
CID 12815001
nonacosa-1,28-dien-15-yl acetate
CID 101064980
[(3R)-pent-1-en-3-yl] acetate
CID 92859949
1-chlorobut-3-en-2-yl acetate
CID 12671643
5-acetyloxydeca-3,9-dienyl acetate
CID 88786521

Frequently Asked Questions

What is the IUPAC name of [(3S)-14-oxotetradec-1-en-3-yl] acetate?
The IUPAC name of [(3S)-14-oxotetradec-1-en-3-yl] acetate (CID 102173042) is [(3S)-14-oxotetradec-1-en-3-yl] acetate.
What is the SMILES notation for [(3S)-14-oxotetradec-1-en-3-yl] acetate?
The canonical SMILES for [(3S)-14-oxotetradec-1-en-3-yl] acetate is C=C[C@H](CCCCCCCCCCC=O)OC(C)=O.
What is the InChIKey of [(3S)-14-oxotetradec-1-en-3-yl] acetate?
The InChIKey is HATMBPGLSFKMBZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H28O3/c1-3-16(19-15(2)18)13-11-9-7-5-4-6-8-10-12-14-17/h3,14,16H,1,4-13H2,2H3/t16-/m1/s1.
What are the key properties of [(3S)-14-oxotetradec-1-en-3-yl] acetate?
[(3S)-14-oxotetradec-1-en-3-yl] acetate has a molecular weight of 268.40 g/mol, XLogP of 4.20, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-14-oxotetradec-1-en-3-yl] acetate is sourced from PubChem (CID 102173042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).