3-[5-methyl-2-[(2E,4E,6E,8E,10E,12E,14E,18E)-5,7,10,12-tetradeuterio-15,19,23-trimethyl-6,11-bis(trideuteriomethyl)tetracosa-2,4,6,8,10,12,14,18,22-nonaen-2-yl]-2H-furan-5-yl]propanal

C37H52O2 — CID 177464143

IUPAC3-[5-methyl-2-[(2E,4E,6E,8E,10E,12E,14E,18E)-5,7,10,12-tetradeuterio-15,19,23-trimethyl-6,11-bis(trideuteriomethyl)tetracosa-2,4,6,8,10,12,14,18,22-nonaen-2-yl]-2H-furan-5-yl]propanal
SMILES[2H]C(=C\C=C(/C)CC/C=C(\C)CCC=C(C)C)/C(=C([2H])/C=C/C([2H])=C(C(/[2H])=C/C=C(\C)C1C=CC(C)(CCC=O)O1)\C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C37H52O2/c1-30(2)16-11-19-33(5)21-13-23-34(6)22-12-20-31(3)17-9-10-18-32(4)24-14-25-35(7)36-26-28-37(8,39-36)27-15-29-38/h9-10,12,14,16-18,20-22,24-26,28-29,36H,11,13,15,19,23,27H2,1-8H3/b10-9+,20-12+,24-14+,31-17+,32-18+,33-21+,34-22+,35-25+/i3D3,4D3,17D,18D,20D,24D
InChIKeyLSXGRJIWJGBNNX-OZEZFBOESA-N
MW538.88 g/mol
LogP10.61
Rot. Bonds18

About 3-[5-methyl-2-[(2E,4E,6E,8E,10E,12E,14E,18E)-5,7,10,12-tetradeuterio-15,19,23-trimethyl-6,11-bis(trideuteriomethyl)tetracosa-2,4,6,8,10,12,14,18,22-nonaen-2-yl]-2H-furan-5-yl]propanal

3-[5-methyl-2-[(2E,4E,6E,8E,10E,12E,14E,18E)-5,7,10,12-tetradeuterio-15,19,23-trimethyl-6,11-bis(trideuteriomethyl)tetracosa-2,4,6,8,10,12,14,18,22-nonaen-2-yl]-2H-furan-5-yl]propanal (PubChem CID 177464143) has the molecular formula C37H52O2 and a molecular weight of 538.88 g/mol. Its IUPAC name is 3-[5-methyl-2-[(2E,4E,6E,8E,10E,12E,14E,18E)-5,7,10,12-tetradeuterio-15,19,23-trimethyl-6,11-bis(trideuteriomethyl)tetracosa-2,4,6,8,10,12,14,18,22-nonaen-2-yl]-2H-furan-5-yl]propanal.

Molecular Properties

Compound Name3-[5-methyl-2-[(2E,4E,6E,8E,10E,12E,14E,18E)-5,7,10,12-tetradeuterio-15,19,23-trimethyl-6,11-bis(trideuteriomethyl)tetracosa-2,4,6,8,10,12,14,18,22-nonaen-2-yl]-2H-furan-5-yl]propanal
PubChem CID177464143
Molecular FormulaC37H52O2
Molecular Weight538.88 g/mol
Exact Mass538.46
IUPAC Name3-[5-methyl-2-[(2E,4E,6E,8E,10E,12E,14E,18E)-5,7,10,12-tetradeuterio-15,19,23-trimethyl-6,11-bis(trideuteriomethyl)tetracosa-2,4,6,8,10,12,14,18,22-nonaen-2-yl]-2H-furan-5-yl]propanal
SMILES[2H]C(=C\C=C(/C)CC/C=C(\C)CCC=C(C)C)/C(=C([2H])/C=C/C([2H])=C(C(/[2H])=C/C=C(\C)C1C=CC(C)(CCC=O)O1)\C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C37H52O2/c1-30(2)16-11-19-33(5)21-13-23-34(6)22-12-20-31(3)17-9-10-18-32(4)24-14-25-35(7)36-26-28-37(8,39-36)27-15-29-38/h9-10,12,14,16-18,20-22,24-26,28-29,36H,11,13,15,19,23,27H2,1-8H3/b10-9+,20-12+,24-14+,31-17+,32-18+,33-21+,34-22+,35-25+/i3D3,4D3,17D,18D,20D,24D
InChIKeyLSXGRJIWJGBNNX-OZEZFBOESA-N
XLogP10.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.88
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[5-methyl-2-[(2E,4E,6E,8E,10E,12E,14E,18E)-5,7,10,12-tetradeuterio-15,19,23-trimethyl-6,11-bis(trideuteriomethyl)tetracosa-2,4,6,8,10,12,14,18,22-nonaen-2-yl]-2H-furan-5-yl]propanal with MolForge

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Related Compounds

3-[5-methyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-6,11,15,19,23-pentamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaen-2-yl]-2H-furan-5-yl]propanal
CID 57614678
2,6,10,14,19-pentamethyl-23-[5-methyl-5-(4-methylpent-3-enyl)-2H-furan-2-yl]tetracosa-2,6,8,10,12,14,16,18,20,22-decaen-4-one
CID 76625912
2,6,10,14,19-pentamethyl-23-[5-methyl-5-(4-methylpent-3-enyl)-2H-furan-2-yl]tetracosa-2,6,8,10,12,14,16,18,20,22-decaen-4-one
CID 76625912
(5E,7E,10Z,13Z,16Z,19Z)-4-methoxy-2,2-dimethyldocosa-5,7,10,13,16,19-hexaenal
CID 140013572
(5E,7E,10Z,13Z,16Z,19Z)-4-methoxy-2,2-dimethyldocosa-5,7,10,13,16,19-hexaenal
CID 140013572

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-2-[(2E,4E,6E,8E,10E,12E,14E,18E)-5,7,10,12-tetradeuterio-15,19,23-trimethyl-6,11-bis(trideuteriomethyl)tetracosa-2,4,6,8,10,12,14,18,22-nonaen-2-yl]-2H-furan-5-yl]propanal?
The IUPAC name of 3-[5-methyl-2-[(2E,4E,6E,8E,10E,12E,14E,18E)-5,7,10,12-tetradeuterio-15,19,23-trimethyl-6,11-bis(trideuteriomethyl)tetracosa-2,4,6,8,10,12,14,18,22-nonaen-2-yl]-2H-furan-5-yl]propanal (CID 177464143) is 3-[5-methyl-2-[(2E,4E,6E,8E,10E,12E,14E,18E)-5,7,10,12-tetradeuterio-15,19,23-trimethyl-6,11-bis(trideuteriomethyl)tetracosa-2,4,6,8,10,12,14,18,22-nonaen-2-yl]-2H-furan-5-yl]propanal.
What is the SMILES notation for 3-[5-methyl-2-[(2E,4E,6E,8E,10E,12E,14E,18E)-5,7,10,12-tetradeuterio-15,19,23-trimethyl-6,11-bis(trideuteriomethyl)tetracosa-2,4,6,8,10,12,14,18,22-nonaen-2-yl]-2H-furan-5-yl]propanal?
The canonical SMILES for 3-[5-methyl-2-[(2E,4E,6E,8E,10E,12E,14E,18E)-5,7,10,12-tetradeuterio-15,19,23-trimethyl-6,11-bis(trideuteriomethyl)tetracosa-2,4,6,8,10,12,14,18,22-nonaen-2-yl]-2H-furan-5-yl]propanal is [2H]C(=C\C=C(/C)CC/C=C(\C)CCC=C(C)C)/C(=C([2H])/C=C/C([2H])=C(C(/[2H])=C/C=C(\C)C1C=CC(C)(CCC=O)O1)\C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 3-[5-methyl-2-[(2E,4E,6E,8E,10E,12E,14E,18E)-5,7,10,12-tetradeuterio-15,19,23-trimethyl-6,11-bis(trideuteriomethyl)tetracosa-2,4,6,8,10,12,14,18,22-nonaen-2-yl]-2H-furan-5-yl]propanal?
The InChIKey is LSXGRJIWJGBNNX-OZEZFBOESA-N. The full InChI is InChI=1S/C37H52O2/c1-30(2)16-11-19-33(5)21-13-23-34(6)22-12-20-31(3)17-9-10-18-32(4)24-14-25-35(7)36-26-28-37(8,39-36)27-15-29-38/h9-10,12,14,16-18,20-22,24-26,28-29,36H,11,13,15,19,23,27H2,1-8H3/b10-9+,20-12+,24-14+,31-17+,32-18+,33-21+,34-22+,35-25+/i3D3,4D3,17D,18D,20D,24D.
What are the key properties of 3-[5-methyl-2-[(2E,4E,6E,8E,10E,12E,14E,18E)-5,7,10,12-tetradeuterio-15,19,23-trimethyl-6,11-bis(trideuteriomethyl)tetracosa-2,4,6,8,10,12,14,18,22-nonaen-2-yl]-2H-furan-5-yl]propanal?
3-[5-methyl-2-[(2E,4E,6E,8E,10E,12E,14E,18E)-5,7,10,12-tetradeuterio-15,19,23-trimethyl-6,11-bis(trideuteriomethyl)tetracosa-2,4,6,8,10,12,14,18,22-nonaen-2-yl]-2H-furan-5-yl]propanal has a molecular weight of 538.88 g/mol, XLogP of 10.61, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-2-[(2E,4E,6E,8E,10E,12E,14E,18E)-5,7,10,12-tetradeuterio-15,19,23-trimethyl-6,11-bis(trideuteriomethyl)tetracosa-2,4,6,8,10,12,14,18,22-nonaen-2-yl]-2H-furan-5-yl]propanal is sourced from PubChem (CID 177464143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).