methyl 2-(5-methoxy-5-octadeca-14,16-dienyl-2,6-dihydropyran-2-yl)acetate

C27H46O4 — CID 162957965

IUPACmethyl 2-(5-methoxy-5-octadeca-14,16-dienyl-2,6-dihydropyran-2-yl)acetate
SMILESCC=CC=CCCCCCCCCCCCCCC1(OC)C=CC(CC(=O)OC)OC1
InChIInChI=1S/C27H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27(30-3)22-20-25(31-24-27)23-26(28)29-2/h4-7,20,22,25H,8-19,21,23-24H2,1-3H3
InChIKeyZGOVEAPLOYTARH-UHFFFAOYSA-N
MW434.66 g/mol
LogP7.09
Rot. Bonds18

About methyl 2-(5-methoxy-5-octadeca-14,16-dienyl-2,6-dihydropyran-2-yl)acetate

methyl 2-(5-methoxy-5-octadeca-14,16-dienyl-2,6-dihydropyran-2-yl)acetate (PubChem CID 162957965) has the molecular formula C27H46O4 and a molecular weight of 434.66 g/mol. Its IUPAC name is methyl 2-(5-methoxy-5-octadeca-14,16-dienyl-2,6-dihydropyran-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-methoxy-5-octadeca-14,16-dienyl-2,6-dihydropyran-2-yl)acetate
PubChem CID162957965
Molecular FormulaC27H46O4
Molecular Weight434.66 g/mol
Exact Mass434.34
IUPAC Namemethyl 2-(5-methoxy-5-octadeca-14,16-dienyl-2,6-dihydropyran-2-yl)acetate
SMILESCC=CC=CCCCCCCCCCCCCCC1(OC)C=CC(CC(=O)OC)OC1
InChIInChI=1S/C27H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27(30-3)22-20-25(31-24-27)23-26(28)29-2/h4-7,20,22,25H,8-19,21,23-24H2,1-3H3
InChIKeyZGOVEAPLOYTARH-UHFFFAOYSA-N
XLogP7.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 57.09
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': 'polyene', 'substructure': 'N/A'}

Analyze methyl 2-(5-methoxy-5-octadeca-14,16-dienyl-2,6-dihydropyran-2-yl)acetate with MolForge

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Related Compounds

methyl 2-[(3S,6R)-6-methoxy-6-[(10E,12E)-tetradeca-10,12-dienyl]-3H-1,2-dioxin-3-yl]acetate
CID 44585493
methyl 2-[(3R,6R)-6-[(4E,6E)-deca-4,6-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate
CID 10426417
methyl 2-[(6S)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 131844999
methyl 2-[(3R,6R)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate
CID 10764179
methyl 2-[(3R,6S)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate
CID 10884145
trideca-9,11-dienoic acid
CID 56613919
dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate
CID 12073776
(12Z,14Z)-hexadeca-12,14-dienoic acid
CID 118342328
methyl (2E,4E,8Z,10E,12E)-tetradeca-2,4,8,10,12-pentaenoate
CID 139599901
methyl 2-[(3S,6S)-6-[(2S,5R)-5-[(7E,9E,13E)-hexadeca-7,9,13-trienyl]oxolan-2-yl]dioxan-3-yl]acetate
CID 101063471
methyl (E)-10-oxodec-8-enoate
CID 5362752
11-chloroundeca-2,4-diene
CID 168861619

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-methoxy-5-octadeca-14,16-dienyl-2,6-dihydropyran-2-yl)acetate?
The IUPAC name of methyl 2-(5-methoxy-5-octadeca-14,16-dienyl-2,6-dihydropyran-2-yl)acetate (CID 162957965) is methyl 2-(5-methoxy-5-octadeca-14,16-dienyl-2,6-dihydropyran-2-yl)acetate.
What is the SMILES notation for methyl 2-(5-methoxy-5-octadeca-14,16-dienyl-2,6-dihydropyran-2-yl)acetate?
The canonical SMILES for methyl 2-(5-methoxy-5-octadeca-14,16-dienyl-2,6-dihydropyran-2-yl)acetate is CC=CC=CCCCCCCCCCCCCCC1(OC)C=CC(CC(=O)OC)OC1.
What is the InChIKey of methyl 2-(5-methoxy-5-octadeca-14,16-dienyl-2,6-dihydropyran-2-yl)acetate?
The InChIKey is ZGOVEAPLOYTARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27(30-3)22-20-25(31-24-27)23-26(28)29-2/h4-7,20,22,25H,8-19,21,23-24H2,1-3H3.
What are the key properties of methyl 2-(5-methoxy-5-octadeca-14,16-dienyl-2,6-dihydropyran-2-yl)acetate?
methyl 2-(5-methoxy-5-octadeca-14,16-dienyl-2,6-dihydropyran-2-yl)acetate has a molecular weight of 434.66 g/mol, XLogP of 7.09, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-methoxy-5-octadeca-14,16-dienyl-2,6-dihydropyran-2-yl)acetate is sourced from PubChem (CID 162957965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).