[1-(hexan-3-ylamino)-1-oxotetradecan-3-yl] tetradecanoate

C34H67NO3 — CID 57001271

IUPAC[1-(hexan-3-ylamino)-1-oxotetradecan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC(CC)CCC
InChIInChI=1S/C34H67NO3/c1-5-9-11-13-15-17-18-20-22-24-26-29-34(37)38-32(30-33(36)35-31(8-4)27-7-3)28-25-23-21-19-16-14-12-10-6-2/h31-32H,5-30H2,1-4H3,(H,35,36)
InChIKeyHKYCKLBKBAXBPP-UHFFFAOYSA-N
MW537.91 g/mol
LogP10.61
Rot. Bonds29

About [1-(hexan-3-ylamino)-1-oxotetradecan-3-yl] tetradecanoate

[1-(hexan-3-ylamino)-1-oxotetradecan-3-yl] tetradecanoate (PubChem CID 57001271) has the molecular formula C34H67NO3 and a molecular weight of 537.91 g/mol. Its IUPAC name is [1-(hexan-3-ylamino)-1-oxotetradecan-3-yl] tetradecanoate.

Molecular Properties

Compound Name[1-(hexan-3-ylamino)-1-oxotetradecan-3-yl] tetradecanoate
PubChem CID57001271
Molecular FormulaC34H67NO3
Molecular Weight537.91 g/mol
Exact Mass537.51
IUPAC Name[1-(hexan-3-ylamino)-1-oxotetradecan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC(CC)CCC
InChIInChI=1S/C34H67NO3/c1-5-9-11-13-15-17-18-20-22-24-26-29-34(37)38-32(30-33(36)35-31(8-4)27-7-3)28-25-23-21-19-16-14-12-10-6-2/h31-32H,5-30H2,1-4H3,(H,35,36)
InChIKeyHKYCKLBKBAXBPP-UHFFFAOYSA-N
XLogP10.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.91
LogP ≤ 510.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate
CID 173279708
3-pentadecanoyloxydodecanoic acid
CID 171117414
3-tetradecanoyloxydodecanoic acid
CID 171117412
3-nonanoyloxydodecanoic acid
CID 171117444
3-icosanoyloxynonanoic acid
CID 171117466
3-tridecanoyloxyundecanoic acid
CID 171117589
(3R)-3-nonanoyloxytetradecanoic acid
CID 54008856
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] octadecanoate
CID 164504327
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxononadecan-3-yl] dodecanoate
CID 164503561
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohexadecan-3-yl] henicosanoate
CID 164504297
[1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxotetradecan-3-yl] tridecanoate
CID 164508943
3-tetradecanoyloxytetradecanethioic S-acid
CID 57309903

Frequently Asked Questions

What is the IUPAC name of [1-(hexan-3-ylamino)-1-oxotetradecan-3-yl] tetradecanoate?
The IUPAC name of [1-(hexan-3-ylamino)-1-oxotetradecan-3-yl] tetradecanoate (CID 57001271) is [1-(hexan-3-ylamino)-1-oxotetradecan-3-yl] tetradecanoate.
What is the SMILES notation for [1-(hexan-3-ylamino)-1-oxotetradecan-3-yl] tetradecanoate?
The canonical SMILES for [1-(hexan-3-ylamino)-1-oxotetradecan-3-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC(CC)CCC.
What is the InChIKey of [1-(hexan-3-ylamino)-1-oxotetradecan-3-yl] tetradecanoate?
The InChIKey is HKYCKLBKBAXBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67NO3/c1-5-9-11-13-15-17-18-20-22-24-26-29-34(37)38-32(30-33(36)35-31(8-4)27-7-3)28-25-23-21-19-16-14-12-10-6-2/h31-32H,5-30H2,1-4H3,(H,35,36).
What are the key properties of [1-(hexan-3-ylamino)-1-oxotetradecan-3-yl] tetradecanoate?
[1-(hexan-3-ylamino)-1-oxotetradecan-3-yl] tetradecanoate has a molecular weight of 537.91 g/mol, XLogP of 10.61, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(hexan-3-ylamino)-1-oxotetradecan-3-yl] tetradecanoate is sourced from PubChem (CID 57001271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).