[3-octanoyloxy-2-(octanoyloxymethyl)-2-(pent-4-ynoylamino)propyl] octanoate

C33H57NO7 — CID 102336416

IUPAC[3-octanoyloxy-2-(octanoyloxymethyl)-2-(pent-4-ynoylamino)propyl] octanoate
SMILESC#CCCC(=O)NC(COC(=O)CCCCCCC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC
InChIInChI=1S/C33H57NO7/c1-5-9-13-16-19-23-30(36)39-26-33(34-29(35)22-12-8-4,27-40-31(37)24-20-17-14-10-6-2)28-41-32(38)25-21-18-15-11-7-3/h4H,5-7,9-28H2,1-3H3,(H,34,35)
InChIKeyVWLJGCBFTXOGCZ-UHFFFAOYSA-N
MW579.82 g/mol
LogP6.97
Rot. Bonds27

About [3-octanoyloxy-2-(octanoyloxymethyl)-2-(pent-4-ynoylamino)propyl] octanoate

[3-octanoyloxy-2-(octanoyloxymethyl)-2-(pent-4-ynoylamino)propyl] octanoate (PubChem CID 102336416) has the molecular formula C33H57NO7 and a molecular weight of 579.82 g/mol. Its IUPAC name is [3-octanoyloxy-2-(octanoyloxymethyl)-2-(pent-4-ynoylamino)propyl] octanoate.

Molecular Properties

Compound Name[3-octanoyloxy-2-(octanoyloxymethyl)-2-(pent-4-ynoylamino)propyl] octanoate
PubChem CID102336416
Molecular FormulaC33H57NO7
Molecular Weight579.82 g/mol
Exact Mass579.41
IUPAC Name[3-octanoyloxy-2-(octanoyloxymethyl)-2-(pent-4-ynoylamino)propyl] octanoate
SMILESC#CCCC(=O)NC(COC(=O)CCCCCCC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC
InChIInChI=1S/C33H57NO7/c1-5-9-13-16-19-23-30(36)39-26-33(34-29(35)22-12-8-4,27-40-31(37)24-20-17-14-10-6-2)28-41-32(38)25-21-18-15-11-7-3/h4H,5-7,9-28H2,1-3H3,(H,34,35)
InChIKeyVWLJGCBFTXOGCZ-UHFFFAOYSA-N
XLogP6.97
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.82
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(dodecanoylamino)propyl] 4-aminobutanoate
CID 25270103
4-[[1,3-di(tetradecanoyloxy)-2-(tetradecanoyloxymethyl)propan-2-yl]amino]-4-oxobutanoic acid
CID 134205292
[2-(octadec-9-enoylamino)-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propyl] octadec-9-enoate
CID 173442555
[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(decanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid
CID 25269776
[2-[[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]amino]-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)propyl] tetradecanoate
CID 134399261
[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(hexadecanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid
CID 25270442
[2-[(2-aminoacetyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] hexadecanoate
CID 101219690
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533

Frequently Asked Questions

What is the IUPAC name of [3-octanoyloxy-2-(octanoyloxymethyl)-2-(pent-4-ynoylamino)propyl] octanoate?
The IUPAC name of [3-octanoyloxy-2-(octanoyloxymethyl)-2-(pent-4-ynoylamino)propyl] octanoate (CID 102336416) is [3-octanoyloxy-2-(octanoyloxymethyl)-2-(pent-4-ynoylamino)propyl] octanoate.
What is the SMILES notation for [3-octanoyloxy-2-(octanoyloxymethyl)-2-(pent-4-ynoylamino)propyl] octanoate?
The canonical SMILES for [3-octanoyloxy-2-(octanoyloxymethyl)-2-(pent-4-ynoylamino)propyl] octanoate is C#CCCC(=O)NC(COC(=O)CCCCCCC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC.
What is the InChIKey of [3-octanoyloxy-2-(octanoyloxymethyl)-2-(pent-4-ynoylamino)propyl] octanoate?
The InChIKey is VWLJGCBFTXOGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57NO7/c1-5-9-13-16-19-23-30(36)39-26-33(34-29(35)22-12-8-4,27-40-31(37)24-20-17-14-10-6-2)28-41-32(38)25-21-18-15-11-7-3/h4H,5-7,9-28H2,1-3H3,(H,34,35).
What are the key properties of [3-octanoyloxy-2-(octanoyloxymethyl)-2-(pent-4-ynoylamino)propyl] octanoate?
[3-octanoyloxy-2-(octanoyloxymethyl)-2-(pent-4-ynoylamino)propyl] octanoate has a molecular weight of 579.82 g/mol, XLogP of 6.97, 27 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-octanoyloxy-2-(octanoyloxymethyl)-2-(pent-4-ynoylamino)propyl] octanoate is sourced from PubChem (CID 102336416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).