methyl 2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoate

C31H48O3 — CID 10814158

IUPACmethyl 2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)C1CC/C(=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CO1
InChIInChI=1S/C31H48O3/c1-24(2)13-10-16-27(5)18-11-17-25(3)14-8-9-15-26(4)19-12-20-29-21-22-30(34-23-29)28(6)31(32)33-7/h13-15,18,20,30H,6,8-12,16-17,19,21-23H2,1-5,7H3/b25-14+,26-15+,27-18+,29-20-
InChIKeyCSXASKUWBWNRSP-LJXJFRQTSA-N
MW468.72 g/mol
LogP8.75
Rot. Bonds14

About methyl 2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoate

methyl 2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoate (PubChem CID 10814158) has the molecular formula C31H48O3 and a molecular weight of 468.72 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoate
PubChem CID10814158
Molecular FormulaC31H48O3
Molecular Weight468.72 g/mol
Exact Mass468.36
IUPAC Namemethyl 2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)C1CC/C(=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CO1
InChIInChI=1S/C31H48O3/c1-24(2)13-10-16-27(5)18-11-17-25(3)14-8-9-15-26(4)19-12-20-29-21-22-30(34-23-29)28(6)31(32)33-7/h13-15,18,20,30H,6,8-12,16-17,19,21-23H2,1-5,7H3/b25-14+,26-15+,27-18+,29-20-
InChIKeyCSXASKUWBWNRSP-LJXJFRQTSA-N
XLogP8.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoate (CID 10814158) is methyl 2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoate is C=C(C(=O)OC)C1CC/C(=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CO1.
What is the InChIKey of methyl 2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoate?
The InChIKey is CSXASKUWBWNRSP-LJXJFRQTSA-N. The full InChI is InChI=1S/C31H48O3/c1-24(2)13-10-16-27(5)18-11-17-25(3)14-8-9-15-26(4)19-12-20-29-21-22-30(34-23-29)28(6)31(32)33-7/h13-15,18,20,30H,6,8-12,16-17,19,21-23H2,1-5,7H3/b25-14+,26-15+,27-18+,29-20-.
What are the key properties of methyl 2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoate?
methyl 2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoate has a molecular weight of 468.72 g/mol, XLogP of 8.75, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoate is sourced from PubChem (CID 10814158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).