(1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadec-3-yn-2-one

C30H46O4 — CID 11363408

IUPAC(1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadec-3-yn-2-one
SMILESCCCCCCCCCCCCC#CC(=O)[C@@H](OCc1ccccc1)[C@H]1COC(CC)(CC)O1
InChIInChI=1S/C30H46O4/c1-4-7-8-9-10-11-12-13-14-15-16-20-23-27(31)29(32-24-26-21-18-17-19-22-26)28-25-33-30(5-2,6-3)34-28/h17-19,21-22,28-29H,4-16,24-25H2,1-3H3/t28-,29-/m1/s1
InChIKeyPTUWKVVBWDSREF-FQLXRVMXSA-N
MW470.69 g/mol
LogP7.39
Rot. Bonds17

About (1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadec-3-yn-2-one

(1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadec-3-yn-2-one (PubChem CID 11363408) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadec-3-yn-2-one.

Molecular Properties

Compound Name(1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadec-3-yn-2-one
PubChem CID11363408
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name(1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadec-3-yn-2-one
SMILESCCCCCCCCCCCCC#CC(=O)[C@@H](OCc1ccccc1)[C@H]1COC(CC)(CC)O1
InChIInChI=1S/C30H46O4/c1-4-7-8-9-10-11-12-13-14-15-16-20-23-27(31)29(32-24-26-21-18-17-19-22-26)28-25-33-30(5-2,6-3)34-28/h17-19,21-22,28-29H,4-16,24-25H2,1-3H3/t28-,29-/m1/s1
InChIKeyPTUWKVVBWDSREF-FQLXRVMXSA-N
XLogP7.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropane-1,2-diol
CID 72708076
[(1R,2R)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadecan-2-yl] 4-nitrobenzoate
CID 11490543
(4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane
CID 15311099
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methoxy-N-methyl-2-phenylmethoxyacetamide
CID 101470087
benzyl tetradec-3-ynoate
CID 12027074
[(2R)-nonadec-4-yn-2-yl]oxymethylbenzene
CID 175428150
2-hydroxy-3-phenylmethoxyhenicosan-4-one
CID 67839705
(2-phenyl-1-phenylmethoxyethyl) nonanoate
CID 68626794
5-hydroxy-2-phenylmethoxyoctadecanoic acid
CID 101300015
(2R)-2-phenylmethoxyoctadecanoic acid
CID 102498485
benzyl acetate;dodecane
CID 138609592
ethyl (E,5R)-5-phenylmethoxyhexadec-2-en-6-ynoate
CID 101416121

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadec-3-yn-2-one?
The IUPAC name of (1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadec-3-yn-2-one (CID 11363408) is (1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadec-3-yn-2-one.
What is the SMILES notation for (1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadec-3-yn-2-one?
The canonical SMILES for (1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadec-3-yn-2-one is CCCCCCCCCCCCC#CC(=O)[C@@H](OCc1ccccc1)[C@H]1COC(CC)(CC)O1.
What is the InChIKey of (1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadec-3-yn-2-one?
The InChIKey is PTUWKVVBWDSREF-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H46O4/c1-4-7-8-9-10-11-12-13-14-15-16-20-23-27(31)29(32-24-26-21-18-17-19-22-26)28-25-33-30(5-2,6-3)34-28/h17-19,21-22,28-29H,4-16,24-25H2,1-3H3/t28-,29-/m1/s1.
What are the key properties of (1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadec-3-yn-2-one?
(1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadec-3-yn-2-one has a molecular weight of 470.69 g/mol, XLogP of 7.39, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadec-3-yn-2-one is sourced from PubChem (CID 11363408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).