[(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] 3-phenylprop-2-enoate

C29H36O4 — CID 123567766

IUPAC[(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] 3-phenylprop-2-enoate
SMILESC=C[C@H](C#CC#CC[C@H]1OC(C)(C)O[C@@H]1CCCCCCC)OC(=O)C=Cc1ccccc1
InChIInChI=1S/C29H36O4/c1-5-7-8-9-15-20-26-27(33-29(3,4)32-26)21-16-11-14-19-25(6-2)31-28(30)23-22-24-17-12-10-13-18-24/h6,10,12-13,17-18,22-23,25-27H,2,5,7-9,15,20-21H2,1,3-4H3/t25-,26-,27-/m1/s1
InChIKeyYGFYLBJSSSDFJZ-ZONZVBGPSA-N
MW448.60 g/mol
LogP6.08
Rot. Bonds11

About [(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] 3-phenylprop-2-enoate

[(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] 3-phenylprop-2-enoate (PubChem CID 123567766) has the molecular formula C29H36O4 and a molecular weight of 448.60 g/mol. Its IUPAC name is [(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] 3-phenylprop-2-enoate
PubChem CID123567766
Molecular FormulaC29H36O4
Molecular Weight448.60 g/mol
Exact Mass448.26
IUPAC Name[(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] 3-phenylprop-2-enoate
SMILESC=C[C@H](C#CC#CC[C@H]1OC(C)(C)O[C@@H]1CCCCCCC)OC(=O)C=Cc1ccccc1
InChIInChI=1S/C29H36O4/c1-5-7-8-9-15-20-26-27(33-29(3,4)32-26)21-16-11-14-19-25(6-2)31-28(30)23-22-24-17-12-10-13-18-24/h6,10,12-13,17-18,22-23,25-27H,2,5,7-9,15,20-21H2,1,3-4H3/t25-,26-,27-/m1/s1
InChIKeyYGFYLBJSSSDFJZ-ZONZVBGPSA-N
XLogP6.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] 3-phenylprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl 3-phenylprop-2-enoate
CID 91077949
[(3S)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]octa-4,6-diyn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 56970325
8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-one
CID 10757803
8-(5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylocta-4,6-diyn-3-one
CID 91154566
8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyloct-1-en-4,6-diyn-3-ol
CID 46184414
(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]propan-1-ol;[(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]propyl] benzoate
CID 158069817
4-heptyl-5-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane
CID 75166181
3-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl-triphenylphosphanium
CID 10604506
butan-2-yl (Z)-3-phenylprop-2-enoate;N-dodecylprop-2-enamide
CID 158903845
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
[2-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]hexadecanoyloxy]-3-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoyloxy]propyl] 9,10,12,13-tetrakis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoate
CID 90315806
[(3S,9R,10R)-10-methoxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadec-1-en-4,6-diyn-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 16656286

Frequently Asked Questions

What is the IUPAC name of [(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] 3-phenylprop-2-enoate?
The IUPAC name of [(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] 3-phenylprop-2-enoate (CID 123567766) is [(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] 3-phenylprop-2-enoate is C=C[C@H](C#CC#CC[C@H]1OC(C)(C)O[C@@H]1CCCCCCC)OC(=O)C=Cc1ccccc1.
What is the InChIKey of [(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] 3-phenylprop-2-enoate?
The InChIKey is YGFYLBJSSSDFJZ-ZONZVBGPSA-N. The full InChI is InChI=1S/C29H36O4/c1-5-7-8-9-15-20-26-27(33-29(3,4)32-26)21-16-11-14-19-25(6-2)31-28(30)23-22-24-17-12-10-13-18-24/h6,10,12-13,17-18,22-23,25-27H,2,5,7-9,15,20-21H2,1,3-4H3/t25-,26-,27-/m1/s1.
What are the key properties of [(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] 3-phenylprop-2-enoate?
[(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] 3-phenylprop-2-enoate has a molecular weight of 448.60 g/mol, XLogP of 6.08, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 123567766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).