[(2R)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate

C31H32O5 — CID 59520986

IUPAC[(2R)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate
SMILESCC#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C31H32O5/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-17-12-10-8-6-4-2/h29,32H,4,6,8,10,12,17,20,22,24,26-28H2,1-2H3/t29-/m1/s1
InChIKeyOKKUUWHQAKJMSG-GDLZYMKVSA-N
MW484.59 g/mol
LogP3.40
Rot. Bonds14

About [(2R)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate

[(2R)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate (PubChem CID 59520986) has the molecular formula C31H32O5 and a molecular weight of 484.59 g/mol. Its IUPAC name is [(2R)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate.

Molecular Properties

Compound Name[(2R)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate
PubChem CID59520986
Molecular FormulaC31H32O5
Molecular Weight484.59 g/mol
Exact Mass484.22
IUPAC Name[(2R)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate
SMILESCC#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C31H32O5/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-17-12-10-8-6-4-2/h29,32H,4,6,8,10,12,17,20,22,24,26-28H2,1-2H3/t29-/m1/s1
InChIKeyOKKUUWHQAKJMSG-GDLZYMKVSA-N
XLogP3.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2R)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate with MolForge

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Related Compounds

azane;[(2S)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-hydroxypropan-2-yl] tridecanoate;molecular hydrogen
CID 160762380
[(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen;sulfane
CID 158243664
[(2S)-1-hydroxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tetradecanoate;molecular hydrogen;sulfane
CID 158210184
[(2S)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;ethanethioic S-acid;molecular hydrogen
CID 158956333
ethanethioic S-acid;[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen
CID 160762013
ethanethioic S-acid;[(2S)-1-hydroxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate;molecular hydrogen
CID 158408473
[(2R)-3-hydroxy-2-tridecanoyloxypropyl] pentadeca-2,4,6,8,10,12,14-heptaynoate
CID 59520720
[(2R)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate
CID 59520895
azane;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen
CID 160620006
[(2S)-2-octanoyloxy-3-phosphonooxypropyl] dodeca-2,4,6,8,10-pentaynoate
CID 59521646
[(2R)-1-deca-2,4,6,8-tetraynoyloxy-3-phosphonooxypropan-2-yl] pentadecanoate
CID 59522000
[(2R)-3-phosphonooxy-2-undecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate
CID 59521210

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate?
The IUPAC name of [(2R)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate (CID 59520986) is [(2R)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate.
What is the SMILES notation for [(2R)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate?
The canonical SMILES for [(2R)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate is CC#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2R)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate?
The InChIKey is OKKUUWHQAKJMSG-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H32O5/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-17-12-10-8-6-4-2/h29,32H,4,6,8,10,12,17,20,22,24,26-28H2,1-2H3/t29-/m1/s1.
What are the key properties of [(2R)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate?
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate has a molecular weight of 484.59 g/mol, XLogP of 3.40, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-dodecanoyloxy-3-hydroxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate is sourced from PubChem (CID 59520986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).