(3Z)-3-(1-hydroxyhexadecylidene)-6-(phenylmethoxymethyl)oxane-2,4-dione

C29H44O5 — CID 118737611

IUPAC(3Z)-3-(1-hydroxyhexadecylidene)-6-(phenylmethoxymethyl)oxane-2,4-dione
SMILESCCCCCCCCCCCCCCC/C(O)=C1\C(=O)CC(COCc2ccccc2)OC1=O
InChIInChI=1S/C29H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26(30)28-27(31)21-25(34-29(28)32)23-33-22-24-18-15-14-16-19-24/h14-16,18-19,25,30H,2-13,17,20-23H2,1H3/b28-26-
InChIKeyRYVFYBWVEYBIKM-SGEDCAFJSA-N
MW472.67 g/mol
LogP7.38
Rot. Bonds18

About (3Z)-3-(1-hydroxyhexadecylidene)-6-(phenylmethoxymethyl)oxane-2,4-dione

(3Z)-3-(1-hydroxyhexadecylidene)-6-(phenylmethoxymethyl)oxane-2,4-dione (PubChem CID 118737611) has the molecular formula C29H44O5 and a molecular weight of 472.67 g/mol. Its IUPAC name is (3Z)-3-(1-hydroxyhexadecylidene)-6-(phenylmethoxymethyl)oxane-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-(1-hydroxyhexadecylidene)-6-(phenylmethoxymethyl)oxane-2,4-dione
PubChem CID118737611
Molecular FormulaC29H44O5
Molecular Weight472.67 g/mol
Exact Mass472.32
IUPAC Name(3Z)-3-(1-hydroxyhexadecylidene)-6-(phenylmethoxymethyl)oxane-2,4-dione
SMILESCCCCCCCCCCCCCCC/C(O)=C1\C(=O)CC(COCc2ccccc2)OC1=O
InChIInChI=1S/C29H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26(30)28-27(31)21-25(34-29(28)32)23-33-22-24-18-15-14-16-19-24/h14-16,18-19,25,30H,2-13,17,20-23H2,1H3/b28-26-
InChIKeyRYVFYBWVEYBIKM-SGEDCAFJSA-N
XLogP7.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-(1-hydroxytetradecylidene)-6-propyloxane-2,4-dione
CID 54713804
3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione
CID 71325757
5-(phenylmethoxymethyl)-3-undecyl-1,3-oxazolidin-2-one
CID 2793780
(3E)-3-[amino(phenyl)methylidene]-5-(phenylmethoxymethyl)oxolan-2-one
CID 102266195
(1R)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]undecan-1-ol
CID 11545059
(7S)-2,2-dimethyl-7-(phenylmethoxymethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepin-5-one
CID 44605808
(5S)-5-(phenylmethoxymethyl)oxolan-3-one
CID 168857190
(3S,5S)-3-methyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10680435
(2R)-4-phenyl-2-(phenylmethoxymethyl)-2,3-dihydropyran-6-one
CID 14667648
benzyl 2-oxodecanoate
CID 18370296
(6S)-3-hydroxy-6-(phenylmethoxymethyl)oxan-2-one
CID 67831333
benzyl heptadecanoate
CID 522569

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1-hydroxyhexadecylidene)-6-(phenylmethoxymethyl)oxane-2,4-dione?
The IUPAC name of (3Z)-3-(1-hydroxyhexadecylidene)-6-(phenylmethoxymethyl)oxane-2,4-dione (CID 118737611) is (3Z)-3-(1-hydroxyhexadecylidene)-6-(phenylmethoxymethyl)oxane-2,4-dione.
What is the SMILES notation for (3Z)-3-(1-hydroxyhexadecylidene)-6-(phenylmethoxymethyl)oxane-2,4-dione?
The canonical SMILES for (3Z)-3-(1-hydroxyhexadecylidene)-6-(phenylmethoxymethyl)oxane-2,4-dione is CCCCCCCCCCCCCCC/C(O)=C1\C(=O)CC(COCc2ccccc2)OC1=O.
What is the InChIKey of (3Z)-3-(1-hydroxyhexadecylidene)-6-(phenylmethoxymethyl)oxane-2,4-dione?
The InChIKey is RYVFYBWVEYBIKM-SGEDCAFJSA-N. The full InChI is InChI=1S/C29H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26(30)28-27(31)21-25(34-29(28)32)23-33-22-24-18-15-14-16-19-24/h14-16,18-19,25,30H,2-13,17,20-23H2,1H3/b28-26-.
What are the key properties of (3Z)-3-(1-hydroxyhexadecylidene)-6-(phenylmethoxymethyl)oxane-2,4-dione?
(3Z)-3-(1-hydroxyhexadecylidene)-6-(phenylmethoxymethyl)oxane-2,4-dione has a molecular weight of 472.67 g/mol, XLogP of 7.38, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1-hydroxyhexadecylidene)-6-(phenylmethoxymethyl)oxane-2,4-dione is sourced from PubChem (CID 118737611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).