(4E,8E,12E)-1-(1-adamantyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one

C32H50O — CID 71735596

IUPAC(4E,8E,12E)-1-(1-adamantyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H50O/c1-24(2)10-6-11-25(3)12-7-13-26(4)14-8-15-27(5)16-9-17-31(33)32-21-28-18-29(22-32)20-30(19-28)23-32/h10,12,14,16,28-30H,6-9,11,13,15,17-23H2,1-5H3/b25-12+,26-14+,27-16+
InChIKeyZIZCCJWPIQRNHR-WYDSFTNRSA-N
MW450.75 g/mol
LogP9.70
Rot. Bonds13

About (4E,8E,12E)-1-(1-adamantyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one

(4E,8E,12E)-1-(1-adamantyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one (PubChem CID 71735596) has the molecular formula C32H50O and a molecular weight of 450.75 g/mol. Its IUPAC name is (4E,8E,12E)-1-(1-adamantyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one.

Molecular Properties

Compound Name(4E,8E,12E)-1-(1-adamantyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one
PubChem CID71735596
Molecular FormulaC32H50O
Molecular Weight450.75 g/mol
Exact Mass450.39
IUPAC Name(4E,8E,12E)-1-(1-adamantyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H50O/c1-24(2)10-6-11-25(3)12-7-13-26(4)14-8-15-27(5)16-9-17-31(33)32-21-28-18-29(22-32)20-30(19-28)23-32/h10,12,14,16,28-30H,6-9,11,13,15,17-23H2,1-5H3/b25-12+,26-14+,27-16+
InChIKeyZIZCCJWPIQRNHR-WYDSFTNRSA-N
XLogP9.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.75
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4E,8E,12E)-1-(1-adamantyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one with MolForge

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Related Compounds

N-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)adamantan-1-amine
CID 123302484
N-(1-adamantyl)-2-[[(2Z)-3,7-dimethylocta-2,6-dienyl]amino]acetamide
CID 46203480
3,7,11-trimethyldodeca-2,6,10-trienyl N-(1-adamantyl)carbamate
CID 78164768
(2R)-2-(1-adamantylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 69435866
(2E)-N-[3-(1-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 165083551
(4E)-N-(2-adamantyl)-5,9-dimethyldeca-4,8-dienamide
CID 102358163
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
carbon dioxide;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174737986
3,7,11-trimethyldodeca-2,6,10-trienoyl chloride
CID 57199796
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienoic acid
CID 11076782
5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenamide
CID 173416553

Frequently Asked Questions

What is the IUPAC name of (4E,8E,12E)-1-(1-adamantyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one?
The IUPAC name of (4E,8E,12E)-1-(1-adamantyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one (CID 71735596) is (4E,8E,12E)-1-(1-adamantyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one.
What is the SMILES notation for (4E,8E,12E)-1-(1-adamantyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one?
The canonical SMILES for (4E,8E,12E)-1-(1-adamantyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (4E,8E,12E)-1-(1-adamantyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one?
The InChIKey is ZIZCCJWPIQRNHR-WYDSFTNRSA-N. The full InChI is InChI=1S/C32H50O/c1-24(2)10-6-11-25(3)12-7-13-26(4)14-8-15-27(5)16-9-17-31(33)32-21-28-18-29(22-32)20-30(19-28)23-32/h10,12,14,16,28-30H,6-9,11,13,15,17-23H2,1-5H3/b25-12+,26-14+,27-16+.
What are the key properties of (4E,8E,12E)-1-(1-adamantyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one?
(4E,8E,12E)-1-(1-adamantyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one has a molecular weight of 450.75 g/mol, XLogP of 9.70, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E,12E)-1-(1-adamantyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one is sourced from PubChem (CID 71735596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).