10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl 3-phenylprop-2-enoate

C29H38O4 — CID 91077949

IUPAC10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl 3-phenylprop-2-enoate
SMILESC=CC(C#CC#CCCC(CCCCCCC)OC(C)(C)O)OC(=O)C=Cc1ccccc1
InChIInChI=1S/C29H38O4/c1-5-7-8-9-16-21-27(33-29(3,4)31)22-17-11-10-15-20-26(6-2)32-28(30)24-23-25-18-13-12-14-19-25/h6,12-14,18-19,23-24,26-27,31H,2,5,7-9,16-17,21-22H2,1,3-4H3
InChIKeyREYKISBIQDDEGO-UHFFFAOYSA-N
MW450.62 g/mol
LogP6.06
Rot. Bonds14

About 10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl 3-phenylprop-2-enoate

10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl 3-phenylprop-2-enoate (PubChem CID 91077949) has the molecular formula C29H38O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is 10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl 3-phenylprop-2-enoate.

Molecular Properties

Compound Name10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl 3-phenylprop-2-enoate
PubChem CID91077949
Molecular FormulaC29H38O4
Molecular Weight450.62 g/mol
Exact Mass450.28
IUPAC Name10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl 3-phenylprop-2-enoate
SMILESC=CC(C#CC#CCCC(CCCCCCC)OC(C)(C)O)OC(=O)C=Cc1ccccc1
InChIInChI=1S/C29H38O4/c1-5-7-8-9-16-21-27(33-29(3,4)31)22-17-11-10-15-20-26(6-2)32-28(30)24-23-25-18-13-12-14-19-25/h6,12-14,18-19,23-24,26-27,31H,2,5,7-9,16-17,21-22H2,1,3-4H3
InChIKeyREYKISBIQDDEGO-UHFFFAOYSA-N
XLogP6.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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'}

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Related Compounds

[(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
octan-3-yl 3-phenylprop-2-eneperoxoate
CID 175064819
ethene;2-non-8-en-5-yn-2-yloxypropan-2-ol;(E)-3-phenylprop-2-enoic acid
CID 145463052
docosan-11-yl prop-2-enoate;styrene
CID 175112193
[(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
14-methylpentadecyl 3-phenylprop-2-enoate
CID 141090504
butan-2-yl (Z)-3-phenylprop-2-enoate;N-dodecylprop-2-enamide
CID 158903845
2-undecan-4-yloxypropan-2-ol
CID 143949978
[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
octyl 3-phenylprop-2-eneperoxoate
CID 175284164
2-(1-phenylnon-5-yn-2-yloxy)propan-2-ol
CID 143949942
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206

Frequently Asked Questions

What is the IUPAC name of 10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl 3-phenylprop-2-enoate?
The IUPAC name of 10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl 3-phenylprop-2-enoate (CID 91077949) is 10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl 3-phenylprop-2-enoate.
What is the SMILES notation for 10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl 3-phenylprop-2-enoate?
The canonical SMILES for 10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl 3-phenylprop-2-enoate is C=CC(C#CC#CCCC(CCCCCCC)OC(C)(C)O)OC(=O)C=Cc1ccccc1.
What is the InChIKey of 10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl 3-phenylprop-2-enoate?
The InChIKey is REYKISBIQDDEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O4/c1-5-7-8-9-16-21-27(33-29(3,4)31)22-17-11-10-15-20-26(6-2)32-28(30)24-23-25-18-13-12-14-19-25/h6,12-14,18-19,23-24,26-27,31H,2,5,7-9,16-17,21-22H2,1,3-4H3.
What are the key properties of 10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl 3-phenylprop-2-enoate?
10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl 3-phenylprop-2-enoate has a molecular weight of 450.62 g/mol, XLogP of 6.06, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl 3-phenylprop-2-enoate is sourced from PubChem (CID 91077949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).